CID 1567484

[5-(2-nitrobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Structural Information

Molecular Formula
C12H8N2O5S2
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O5S2/c15-10(16)6-13-11(17)9(21-12(13)20)5-7-3-1-2-4-8(7)14(18)19/h1-5H,6H2,(H,15,16)/b9-5-
InChIKey
BNVZBLFDBSZWJL-UITAMQMPSA-N
Compound name
2-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

323.98746 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99474 169.6
[M+Na]+ 346.97668 176.0
[M-H]- 322.98018 173.5
[M+NH4]+ 342.02128 182.8
[M+K]+ 362.95062 165.8
[M+H-H2O]+ 306.98472 167.6
[M+HCOO]- 368.98566 180.0
[M+CH3COO]- 383.00131 193.6
[M+Na-2H]- 344.96213 168.4
[M]+ 323.98691 167.6
[M]- 323.98801 167.6
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