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 184.1
[M+Na]+ 396.01800 190.5
[M-H]- 372.02150 192.9
[M+NH4]+ 391.06260 196.2
[M+K]+ 411.99194 180.1
[M+H-H2O]+ 356.02604 180.3
[M+HCOO]- 418.02698 199.7
[M+CH3COO]- 432.04263 207.6
[M+Na-2H]- 394.00345 186.4
[M]+ 373.02823 185.9
[M]- 373.02933 185.9
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.