CID 135457685

Chembl370876

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
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

literature stripe

Patent stripe

patents stripe