PubChemLite - Benzenesulfonic acid, 3-((4-(ethyl(phenylmethyl)amino)phenyl)azo)-4-((4-methylphenyl)sulfonyl)- (C28H27N3O5S2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C28H27N3O5S2/c1-3-31(20-22-7-5-4-6-8-22)24-13-11-23(12-14-24)29-30-27-19-26(38(34,35)36)17-18-28(27)37(32,33)25-15-9-21(2)10-16-25/h4-19H,3,20H2,1-2H3,(H,34,35,36)

InChIKey

IJJGDLXWIBIJMW-UHFFFAOYSA-N

Compound name

3-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-4-(4-methylphenyl)sulfonylbenzenesulfonic acid

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]+	550.14648	231.2
[M+Na]+	572.12842	235.9
[M-H]-	548.13192	244.5
[M+NH4]+	567.17302	235.5
[M+K]+	588.10236	229.9
[M+H-H2O]+	532.13646	219.1
[M+HCOO]-	594.13740	245.9
[M+CH3COO]-	608.15305	254.7
[M+Na-2H]-	570.11387	236.2
[M]+	549.13865	236.5
[M]-	549.13975	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.14648

231.2

[M+Na]+

572.12842

235.9

[M-H]-

548.13192

244.5

[M+NH4]+

567.17302

235.5

[M+K]+

588.10236

229.9

[M+H-H2O]+

532.13646

219.1

[M+HCOO]-

594.13740

245.9

[M+CH3COO]-

608.15305

254.7

[M+Na-2H]-

570.11387

236.2

[M]+

549.13865

236.5

[M]-

549.13975

236.5

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

Benzenesulfonic acid, 3-((4-(ethyl(phenylmethyl)amino)phenyl)azo)-4-((4-methylphenyl)sulfonyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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