CID 136033790

881053-10-7

Structural Information

Molecular Formula
C16H10N2O6S
SMILES
C1=COC(=C1)/C=C\2/C(=O)NC(=NC3=CC(=CC(=C3)C(=O)O)C(=O)O)S2
InChI
InChI=1S/C16H10N2O6S/c19-13-12(7-11-2-1-3-24-11)25-16(18-13)17-10-5-8(14(20)21)4-9(6-10)15(22)23/h1-7H,(H,20,21)(H,22,23)(H,17,18,19)/b12-7-
InChIKey
UCFIYDZLAYAORV-GHXNOFRVSA-N
Compound name
5-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.02597 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.033246 180.7
[M+Na]+ 381.015188 187.5
[M-H]- 357.018694 188.4
[M+NH4]+ 376.059793 192.7
[M+K]+ 396.989128 183.9
[M+H-H2O]+ 341.023230 174.6
[M+HCOO]- 403.024171 195.6
[M+CH3COO]- 417.039821 206.1
[M+Na-2H]- 379.000636 177.0
[M]+ 358.02542142 181.4
[M]- 358.02651858 181.4
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.