CID 135491448

Chembl194091

Structural Information

Molecular Formula
C12H10N4O5S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/N=C\2/NC(=O)C(S2)CC(=O)O
InChI
InChI=1S/C12H10N4O5S/c17-10(18)5-9-11(19)14-12(22-9)15-13-6-7-2-1-3-8(4-7)16(20)21/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19)/b13-6+
InChIKey
LMSUOHVDSOQMOE-AWNIVKPZSA-N
Compound name
2-[(2Z)-2-[(E)-(3-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

322.0372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04448 167.8
[M+Na]+ 345.02642 172.3
[M-H]- 321.02992 173.1
[M+NH4]+ 340.07102 180.6
[M+K]+ 361.00036 164.2
[M+H-H2O]+ 305.03446 164.2
[M+HCOO]- 367.03540 187.3
[M+CH3COO]- 381.05105 199.6
[M+Na-2H]- 343.01187 170.6
[M]+ 322.03665 165.0
[M]- 322.03775 165.0
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.