CID 9604775

Chembl194123

Structural Information

Molecular Formula
C13H12N4O5S
SMILES
CN\1C(=O)C(S/C1=N\N=C\C2=CC=CC=C2[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C13H12N4O5S/c1-16-12(20)10(6-11(18)19)23-13(16)15-14-7-8-4-2-3-5-9(8)17(21)22/h2-5,7,10H,6H2,1H3,(H,18,19)/b14-7+,15-13-
InChIKey
INGDSJDYPBAOEQ-KBZMRXAVSA-N
Compound name
2-[(2Z)-3-methyl-2-[(E)-(2-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.05283 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06011 173.1
[M+Na]+ 359.04205 178.5
[M-H]- 335.04555 180.0
[M+NH4]+ 354.08665 186.4
[M+K]+ 375.01599 171.0
[M+H-H2O]+ 319.05009 169.3
[M+HCOO]- 381.05103 193.7
[M+CH3COO]- 395.06668 206.3
[M+Na-2H]- 357.02750 175.1
[M]+ 336.05228 172.9
[M]- 336.05338 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.