CID 1113548

303093-64-3

Structural Information

Molecular Formula
C18H12F3N3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=NC=C(S2)CC3=CC(=CC=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C18H12F3N3O3S/c19-18(20,21)12-5-3-4-11(8-12)9-13-10-22-17(28-13)23-16(25)14-6-1-2-7-15(14)24(26)27/h1-8,10H,9H2,(H,22,23,25)
InChIKey
LXDHVQNCFRAIGN-UHFFFAOYSA-N
Compound name
2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.05515 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06243 178.5
[M+Na]+ 430.04437 187.7
[M+NH4]+ 425.08897 182.8
[M+K]+ 446.01831 185.2
[M-H]- 406.04787 179.6
[M+Na-2H]- 428.02982 184.9
[M]+ 407.05460 180.1
[M]- 407.05570 180.1
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.