PubChemLite - Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-2-sulfophenyl]ethenyl]- (C18H17N3O7S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1)C2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H17N3O7S2/c1-11-8-18(22)21(20-11)15-7-5-13(17(10-15)30(26,27)28)3-2-12-4-6-14(19)9-16(12)29(23,24)25/h2-7,9-10H,8,19H2,1H3,(H,23,24,25)(H,26,27,28)

InChIKey

OQZZKKAUSICVQC-UHFFFAOYSA-N

Compound name

5-amino-2-[2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic 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]+	452.05806	203.7
[M+Na]+	474.04000	212.0
[M-H]-	450.04350	208.4
[M+NH4]+	469.08460	210.2
[M+K]+	490.01394	204.9
[M+H-H2O]+	434.04804	196.9
[M+HCOO]-	496.04898	211.0
[M+CH3COO]-	510.06463	222.1
[M+Na-2H]-	472.02545	203.8
[M]+	451.05023	206.5
[M]-	451.05133	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.05806

203.7

[M+Na]+

474.04000

212.0

[M-H]-

450.04350

208.4

[M+NH4]+

469.08460

210.2

[M+K]+

490.01394

204.9

[M+H-H2O]+

434.04804

196.9

[M+HCOO]-

496.04898

211.0

[M+CH3COO]-

510.06463

222.1

[M+Na-2H]-

472.02545

203.8

[M]+

451.05023

206.5

[M]-

451.05133

206.5

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

Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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