CID 6448364

3-(((4-nitrophenyl)amino)methyl)-5-(3-phenyl-2-propenylidene)-2-thioxo-4-thiazolidinone

Structural Information

Molecular Formula
C19H15N3O3S2
SMILES
C1=CC=C(C=C1)/C=C/C=C/2\C(=O)N(C(=S)S2)CNC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O3S2/c23-18-17(8-4-7-14-5-2-1-3-6-14)27-19(26)21(18)13-20-15-9-11-16(12-10-15)22(24)25/h1-12,20H,13H2/b7-4+,17-8+
InChIKey
IVJURMKOMRVAPI-AQHRCUNFSA-N
Compound name
(5E)-3-[(4-nitroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.05548 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06276 192.0
[M+Na]+ 420.04470 197.3
[M-H]- 396.04820 199.6
[M+NH4]+ 415.08930 202.6
[M+K]+ 436.01864 184.3
[M+H-H2O]+ 380.05274 187.8
[M+HCOO]- 442.05368 204.8
[M+CH3COO]- 456.06933 212.0
[M+Na-2H]- 418.03015 191.6
[M]+ 397.05493 188.8
[M]- 397.05603 188.8
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.