PubChemLite - Acetamide, n-[4-(methylaminosulfonyl)-2-chlorophenyl]-2-[[5-fluoromethyl-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C24H23ClFN5O3S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NC)Cl)CF

InChI

InChI=1S/C24H23ClFN5O3S2/c1-3-15-8-11-21(18-7-5-4-6-17(15)18)31-22(13-26)29-30-24(31)35-14-23(32)28-20-10-9-16(12-19(20)25)36(33,34)27-2/h4-12,27H,3,13-14H2,1-2H3,(H,28,32)

InChIKey

ILKNRCQZLNHGAZ-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-(methylsulfamoyl)phenyl]-2-[[4-(4-ethylnaphthalen-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]+	548.09878	224.2
[M+Na]+	570.08072	234.3
[M-H]-	546.08422	230.5
[M+NH4]+	565.12532	229.6
[M+K]+	586.05466	224.8
[M+H-H2O]+	530.08876	215.0
[M+HCOO]-	592.08970	229.4
[M+CH3COO]-	606.10535	231.0
[M+Na-2H]-	568.06617	225.1
[M]+	547.09095	232.9
[M]-	547.09205	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.09878

224.2

[M+Na]+

570.08072

234.3

[M-H]-

546.08422

230.5

[M+NH4]+

565.12532

229.6

[M+K]+

586.05466

224.8

[M+H-H2O]+

530.08876

215.0

[M+HCOO]-

592.08970

229.4

[M+CH3COO]-

606.10535

231.0

[M+Na-2H]-

568.06617

225.1

[M]+

547.09095

232.9

[M]-

547.09205

232.9

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

Acetamide, n-[4-(methylaminosulfonyl)-2-chlorophenyl]-2-[[5-fluoromethyl-4-(4-ethyl-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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