CID 7052231

89752-56-7

Structural Information

Molecular Formula
C18H15N3O5S2
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)CNC3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C18H15N3O5S2/c1-26-15-8-11(2-7-14(15)22)9-16-17(23)20(18(27)28-16)10-19-12-3-5-13(6-4-12)21(24)25/h2-9,19,22H,10H2,1H3/b16-9+
InChIKey
TVXYHMVWYVHVKI-CXUHLZMHSA-N
Compound name
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.04532 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.05260 193.0
[M+Na]+ 440.03454 198.4
[M-H]- 416.03804 199.8
[M+NH4]+ 435.07914 202.1
[M+K]+ 456.00848 186.5
[M+H-H2O]+ 400.04258 189.2
[M+HCOO]- 462.04352 204.6
[M+CH3COO]- 476.05917 214.9
[M+Na-2H]- 438.01999 192.7
[M]+ 417.04477 191.8
[M]- 417.04587 191.8
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.