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]+ 329.043806 168.5
[M+Na]+ 351.025748 173.1
[M-H]- 327.029254 170.3
[M+NH4]+ 346.070353 180.6
[M+K]+ 366.999688 170.9
[M+H-H2O]+ 311.033790 161.3
[M+HCOO]- 373.034731 185.0
[M+CH3COO]- 387.050381 204.1
[M+Na-2H]- 349.011196 170.5
[M]+ 328.03598142 171.5
[M]- 328.03707858 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.