CID 6435792

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

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NNC(=O)/C=C/C(=O)OC
InChI
InChI=1S/C12H14N2O6S/c1-19-9-3-5-10(6-4-9)21(17,18)14-13-11(15)7-8-12(16)20-2/h3-8,14H,1-2H3,(H,13,15)/b8-7+
InChIKey
LTEJBAIWKBTQRD-BQYQJAHWSA-N
Compound name
methyl (E)-4-[2-(4-methoxyphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05725 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.064526 167.2
[M+Na]+ 337.046468 172.6
[M-H]- 313.049974 170.4
[M+NH4]+ 332.091073 180.9
[M+K]+ 353.020408 170.5
[M+H-H2O]+ 297.054510 159.7
[M+HCOO]- 359.055451 185.8
[M+CH3COO]- 373.071101 203.9
[M+Na-2H]- 335.031916 170.2
[M]+ 314.05670142 171.9
[M]- 314.05779858 171.9
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.