1h-pyrazole-1-propanoic acid, 3-carboxy-4-((2-(ethylsulfonyl)-6-benzothiazolyl)azo)-4,5-dihydro-5-oxo-, sodium salt (C16H15N5O7S2)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=NC2=C(S1)C=C(C=C2)N=NC3C(=NN(C3=O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C16H15N5O7S2/c1-2-30(27,28)16-17-9-4-3-8(7-10(9)29-16)18-19-12-13(15(25)26)20-21(14(12)24)6-5-11(22)23/h3-4,7,12H,2,5-6H2,1H3,(H,22,23)(H,25,26)

InChIKey

YBQAGSOYTQNDBL-UHFFFAOYSA-N

Compound name

1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)diazenyl]-5-oxo-4H-pyrazole-3-carboxylic 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]+	454.048576	201.1
[M+Na]+	476.030518	209.6
[M-H]-	452.034024	206.2
[M+NH4]+	471.075123	210.5
[M+K]+	492.004458	205.9
[M+H-H2O]+	436.038560	195.3
[M+HCOO]-	498.039501	212.6
[M+CH3COO]-	512.055151	229.6
[M+Na-2H]-	474.015966	201.9
[M]+	453.04075142	210.5
[M]-	453.04184858	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.048576

201.1

[M+Na]+

476.030518

209.6

[M-H]-

452.034024

206.2

[M+NH4]+

471.075123

210.5

[M+K]+

492.004458

205.9

[M+H-H2O]+

436.038560

195.3

[M+HCOO]-

498.039501

212.6

[M+CH3COO]-

512.055151

229.6

[M+Na-2H]-

474.015966

201.9

[M]+

453.04075142

210.5

[M]-

453.04184858

210.5

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

1h-pyrazole-1-propanoic acid, 3-carboxy-4-((2-(ethylsulfonyl)-6-benzothiazolyl)azo)-4,5-dihydro-5-oxo-, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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