CID 6435793

2-butenedioic acid, (e)-, monomethyl ester, 2-((4-carboxyphenyl)sulfonyl)hydrazide

Structural Information

Molecular Formula
C12H12N2O7S
SMILES
COC(=O)/C=C/C(=O)NNS(=O)(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H12N2O7S/c1-21-11(16)7-6-10(15)13-14-22(19,20)9-4-2-8(3-5-9)12(17)18/h2-7,14H,1H3,(H,13,15)(H,17,18)/b7-6+
InChIKey
AEPWEJRFEFLJRF-VOTSOKGWSA-N
Compound name
4-[[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.03653 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04381 168.5
[M+Na]+ 351.02575 173.1
[M-H]- 327.02925 170.3
[M+NH4]+ 346.07035 180.6
[M+K]+ 366.99969 170.9
[M+H-H2O]+ 311.03379 161.3
[M+HCOO]- 373.03473 185.0
[M+CH3COO]- 387.05038 204.1
[M+Na-2H]- 349.01120 170.5
[M]+ 328.03598 171.5
[M]- 328.03708 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.