PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-fluoromethyl-4-(2,4-dimethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C23H21ClFN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)CF)C

InChI

InChI=1S/C23H21ClFN5O3S2/c1-13-9-14(2)22(17-6-4-3-5-16(13)17)30-20(11-25)28-29-23(30)34-12-21(31)27-19-8-7-15(10-18(19)24)35(26,32)33/h3-10H,11-12H2,1-2H3,(H,27,31)(H2,26,32,33)

InChIKey

ZICFIGXQAQZGKS-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(2,4-dimethylnaphthalen-1-yl)-5-(fluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.08315	221.6
[M+Na]+	556.06509	232.8
[M-H]-	532.06859	227.9
[M+NH4]+	551.10969	227.5
[M+K]+	572.03903	223.2
[M+H-H2O]+	516.07313	212.9
[M+HCOO]-	578.07407	226.4
[M+CH3COO]-	592.08972	228.8
[M+Na-2H]-	554.05054	221.3
[M]+	533.07532	229.5
[M]-	533.07642	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.08315

221.6

[M+Na]+

556.06509

232.8

[M-H]-

532.06859

227.9

[M+NH4]+

551.10969

227.5

[M+K]+

572.03903

223.2

[M+H-H2O]+

516.07313

212.9

[M+HCOO]-

578.07407

226.4

[M+CH3COO]-

592.08972

228.8

[M+Na-2H]-

554.05054

221.3

[M]+

533.07532

229.5

[M]-

533.07642

229.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-fluoromethyl-4-(2,4-dimethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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