CID 1112320

303792-02-1

Structural Information

Molecular Formula
C17H12ClN3O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=NC=C(S2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClN3O3S/c18-13-6-4-11(5-7-13)8-15-10-19-17(25-15)20-16(22)12-2-1-3-14(9-12)21(23)24/h1-7,9-10H,8H2,(H,19,20,22)
InChIKey
XSRRFQZWBSKEAK-UHFFFAOYSA-N
Compound name
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.02878 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03606 180.1
[M+Na]+ 396.01800 194.6
[M+NH4]+ 391.06260 188.0
[M+K]+ 411.99194 189.2
[M-H]- 372.02150 187.1
[M+Na-2H]- 394.00345 189.2
[M]+ 373.02823 184.7
[M]- 373.02933 184.7
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.