CID 9604776

Chembl370691

Structural Information

Molecular Formula
C14H14N4O5S
SMILES
CCN\1C(=O)C(S/C1=N\N=C\C2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-2-17-13(21)11(7-12(19)20)24-14(17)16-15-8-9-3-5-10(6-4-9)18(22)23/h3-6,8,11H,2,7H2,1H3,(H,19,20)/b15-8+,16-14-
InChIKey
HLTLMKSHAKIJEK-VFDNREJYSA-N
Compound name
2-[(2Z)-3-ethyl-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

0
Patents

350.06848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07576 177.6
[M+Na]+ 373.05770 182.5
[M-H]- 349.06120 184.3
[M+NH4]+ 368.10230 190.3
[M+K]+ 389.03164 174.8
[M+H-H2O]+ 333.06574 173.6
[M+HCOO]- 395.06668 197.8
[M+CH3COO]- 409.08233 209.3
[M+Na-2H]- 371.04315 179.2
[M]+ 350.06793 177.7
[M]- 350.06903 177.7
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.