PubChemLite - Schembl4604149 (C22H17Br2N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C#N)OC2=C(C=C(C=C2)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Br)Br

InChI

InChI=1S/C22H17Br2N3O4S/c1-13-8-15(12-25)3-6-20(13)31-21-7-2-14(9-18(21)24)10-22(28)27-19-5-4-16(11-17(19)23)32(26,29)30/h2-9,11H,10H2,1H3,(H,27,28)(H2,26,29,30)

InChIKey

GOWMANZXQCHDSW-UHFFFAOYSA-N

Compound name

2-[3-bromo-4-(4-cyano-2-methylphenoxy)phenyl]-N-(2-bromo-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]+	577.93794	194.3
[M+Na]+	599.91988	204.4
[M-H]-	575.92338	200.8
[M+NH4]+	594.96448	202.2
[M+K]+	615.89382	187.2
[M+H-H2O]+	559.92792	192.3
[M+HCOO]-	621.92886	205.7
[M+CH3COO]-	635.94451	248.5
[M+Na-2H]-	597.90533	195.4
[M]+	576.93011	221.7
[M]-	576.93121	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.93794

194.3

[M+Na]+

599.91988

204.4

[M-H]-

575.92338

200.8

[M+NH4]+

594.96448

202.2

[M+K]+

615.89382

187.2

[M+H-H2O]+

559.92792

192.3

[M+HCOO]-

621.92886

205.7

[M+CH3COO]-

635.94451

248.5

[M+Na-2H]-

597.90533

195.4

[M]+

576.93011

221.7

[M]-

576.93121

221.7

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

Schembl4604149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe