CID 1989482

90137-11-4

Structural Information

Molecular Formula
C6H5NO4S
SMILES
CN1C(=O)/C(=C\C(=O)O)/SC1=O
InChI
InChI=1S/C6H5NO4S/c1-7-5(10)3(2-4(8)9)12-6(7)11/h2H,1H3,(H,8,9)/b3-2+
InChIKey
NMGOCGVPTUYRJF-NSCUHMNNSA-N
Compound name
(2E)-2-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

186.99393 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.00121 135.5
[M+Na]+ 209.98315 145.1
[M-H]- 185.98665 137.2
[M+NH4]+ 205.02775 155.8
[M+K]+ 225.95709 142.7
[M+H-H2O]+ 169.99119 130.9
[M+HCOO]- 231.99213 151.3
[M+CH3COO]- 246.00778 175.4
[M+Na-2H]- 207.96860 134.4
[M]+ 186.99338 136.5
[M]- 186.99448 136.5
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.