CID 67142

Butanedioic acid, [(4-sulfophenyl)hydrazono]-, 1,4-diethyl ester

Structural Information

Molecular Formula
C14H18N2O7S
SMILES
CCOC(=O)CC(=NNC1=CC=C(C=C1)S(=O)(=O)O)C(=O)OCC
InChI
InChI=1S/C14H18N2O7S/c1-3-22-13(17)9-12(14(18)23-4-2)16-15-10-5-7-11(8-6-10)24(19,20)21/h5-8,15H,3-4,9H2,1-2H3,(H,19,20,21)
InChIKey
XNVPROHJLYURRG-UHFFFAOYSA-N
Compound name
4-[2-(1,4-diethoxy-1,4-dioxobutan-2-ylidene)hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.08347 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09075 178.1
[M+Na]+ 381.07269 182.0
[M-H]- 357.07619 181.0
[M+NH4]+ 376.11729 189.8
[M+K]+ 397.04663 180.8
[M+H-H2O]+ 341.08073 170.2
[M+HCOO]- 403.08167 195.3
[M+CH3COO]- 417.09732 213.0
[M+Na-2H]- 379.05814 179.7
[M]+ 358.08292 184.4
[M]- 358.08402 184.4
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.