PubChemLite - 70247-74-4 (C17H17ClN4O6S)

Structural Information

Molecular Formula

SMILES

C/C(=C(\C(=O)NC1=CC=CC=C1Cl)/N=NC2=C(C=CC(=C2)OS(=O)(=O)NC)O)/O

InChI

InChI=1S/C17H17ClN4O6S/c1-10(23)16(17(25)20-13-6-4-3-5-12(13)18)22-21-14-9-11(7-8-15(14)24)28-29(26,27)19-2/h3-9,19,23-24H,1-2H3,(H,20,25)/b16-10-,22-21?

InChIKey

QNYLSOSVPDQLTA-STZSOURXSA-N

Compound name

[3-[[(Z)-1-(2-chloroanilino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-hydroxyphenyl] N-methylsulfamate

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]+	441.06301	195.7
[M+Na]+	463.04495	200.1
[M-H]-	439.04845	202.3
[M+NH4]+	458.08955	204.4
[M+K]+	479.01889	196.5
[M+H-H2O]+	423.05299	187.8
[M+HCOO]-	485.05393	210.7
[M+CH3COO]-	499.06958	232.9
[M+Na-2H]-	461.03040	198.3
[M]+	440.05518	200.8
[M]-	440.05628	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.06301

195.7

[M+Na]+

463.04495

200.1

[M-H]-

439.04845

202.3

[M+NH4]+

458.08955

204.4

[M+K]+

479.01889

196.5

[M+H-H2O]+

423.05299

187.8

[M+HCOO]-

485.05393

210.7

[M+CH3COO]-

499.06958

232.9

[M+Na-2H]-

461.03040

198.3

[M]+

440.05518

200.8

[M]-

440.05628

200.8

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

70247-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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