CID 86261399

219554-83-3

Structural Information

Molecular Formula
C16H12ClN3O3S
SMILES
C1=CC=C(C(=C1)CC2C(=O)NC(=NC3=CC=C(C=C3)Cl)S2)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClN3O3S/c17-11-5-7-12(8-6-11)18-16-19-15(21)14(24-16)9-10-3-1-2-4-13(10)20(22)23/h1-8,14H,9H2,(H,18,19,21)
InChIKey
PXXCPVPYRLIKIV-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)imino-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.02878 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.03606 182.2
[M+Na]+ 384.01800 188.6
[M-H]- 360.02150 190.6
[M+NH4]+ 379.06260 194.9
[M+K]+ 399.99194 177.6
[M+H-H2O]+ 344.02604 178.7
[M+HCOO]- 406.02698 196.5
[M+CH3COO]- 420.04263 204.9
[M+Na-2H]- 382.00345 183.4
[M]+ 361.02823 181.2
[M]- 361.02933 181.2
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.