PubChemLite - Schembl249261 (C24H22BrN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CC5)Br

InChI

InChI=1S/C24H22BrN5O3S2/c1-14-12-16(35(26,32)33)8-10-20(14)27-22(31)13-34-24-29-28-23(25)30(24)21-11-9-17(15-6-7-15)18-4-2-3-5-19(18)21/h2-5,8-12,15H,6-7,13H2,1H3,(H,27,31)(H2,26,32,33)

InChIKey

KUYDVAUWWJOPAK-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)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]+	572.04198	201.7
[M+Na]+	594.02392	214.8
[M-H]-	570.02742	213.2
[M+NH4]+	589.06852	205.3
[M+K]+	609.99786	198.8
[M+H-H2O]+	554.03196	201.1
[M+HCOO]-	616.03290	211.6
[M+CH3COO]-	630.04855	211.2
[M+Na-2H]-	592.00937	205.6
[M]+	571.03415	225.8
[M]-	571.03525	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.04198

201.7

[M+Na]+

594.02392

214.8

[M-H]-

570.02742

213.2

[M+NH4]+

589.06852

205.3

[M+K]+

609.99786

198.8

[M+H-H2O]+

554.03196

201.1

[M+HCOO]-

616.03290

211.6

[M+CH3COO]-

630.04855

211.2

[M+Na-2H]-

592.00937

205.6

[M]+

571.03415

225.8

[M]-

571.03525

225.8

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

Schembl249261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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