CID 5726921

(z)-3-benzyl-5-(2-hydroxy-3-nitrobenzylidene)-2-thioxothiazolidin-4-one

Structural Information

Molecular Formula
C17H12N2O4S2
SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=C(C(=CC=C3)[N+](=O)[O-])O)/SC2=S
InChI
InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
InChIKey
ZTWBCEZQPRYIGY-ZROIWOOFSA-N
Compound name
(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.02383 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.03111 183.9
[M+Na]+ 395.01305 190.7
[M-H]- 371.01655 191.1
[M+NH4]+ 390.05765 195.4
[M+K]+ 410.98699 178.7
[M+H-H2O]+ 355.02109 180.8
[M+HCOO]- 417.02203 195.0
[M+CH3COO]- 431.03768 203.7
[M+Na-2H]- 392.99850 182.9
[M]+ 372.02328 181.6
[M]- 372.02438 181.6
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

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