PubChemLite - Chembl386554 (C21H18ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=CC=CC3=CC=CC=C32)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C21H18ClN5O3S2/c1-13-25-26-21(27(13)19-8-4-6-14-5-2-3-7-16(14)19)31-12-20(28)24-18-10-9-15(11-17(18)22)32(23,29)30/h2-11H,12H2,1H3,(H,24,28)(H2,23,29,30)

InChIKey

FTXWCLXVYKWGNP-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[(5-methyl-4-naphthalen-1-yl-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]+	488.06124	210.3
[M+Na]+	510.04318	221.2
[M-H]-	486.04668	217.7
[M+NH4]+	505.08778	217.7
[M+K]+	526.01712	212.3
[M+H-H2O]+	470.05122	202.6
[M+HCOO]-	532.05216	217.0
[M+CH3COO]-	546.06781	218.5
[M+Na-2H]-	508.02863	212.6
[M]+	487.05341	217.7
[M]-	487.05451	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.06124

210.3

[M+Na]+

510.04318

221.2

[M-H]-

486.04668

217.7

[M+NH4]+

505.08778

217.7

[M+K]+

526.01712

212.3

[M+H-H2O]+

470.05122

202.6

[M+HCOO]-

532.05216

217.0

[M+CH3COO]-

546.06781

218.5

[M+Na-2H]-

508.02863

212.6

[M]+

487.05341

217.7

[M]-

487.05451

217.7

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

Chembl386554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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