PubChemLite - Schembl843082 (C24H21BrClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C(=C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl

InChI

InChI=1S/C24H21BrClN5O3S2/c1-13-10-18(14-6-7-14)16-4-2-3-5-17(16)22(13)31-23(25)29-30-24(31)35-12-21(32)28-20-9-8-15(11-19(20)26)36(27,33)34/h2-5,8-11,14H,6-7,12H2,1H3,(H,28,32)(H2,27,33,34)

InChIKey

FYUHLTZCONIIIV-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropyl-2-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-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]+	606.00308	203.9
[M+Na]+	627.98502	218.0
[M-H]-	603.98852	215.7
[M+NH4]+	623.02962	207.4
[M+K]+	643.95896	201.4
[M+H-H2O]+	587.99306	203.9
[M+HCOO]-	649.99400	209.7
[M+CH3COO]-	664.00965	213.5
[M+Na-2H]-	625.97047	207.2
[M]+	604.99525	230.3
[M]-	604.99635	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.00308

203.9

[M+Na]+

627.98502

218.0

[M-H]-

603.98852

215.7

[M+NH4]+

623.02962

207.4

[M+K]+

643.95896

201.4

[M+H-H2O]+

587.99306

203.9

[M+HCOO]-

649.99400

209.7

[M+CH3COO]-

664.00965

213.5

[M+Na-2H]-

625.97047

207.2

[M]+

604.99525

230.3

[M]-

604.99635

230.3

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

Schembl843082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe