CID 1113557

4-nitro-n-(5-(3-(trifluoromethyl)benzyl)-1,3-thiazol-2-yl)benzamide

Structural Information

Molecular Formula
C18H12F3N3O3S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12F3N3O3S/c19-18(20,21)13-3-1-2-11(8-13)9-15-10-22-17(28-15)23-16(25)12-4-6-14(7-5-12)24(26)27/h1-8,10H,9H2,(H,22,23,25)
InChIKey
LTFVPJHDFIZISS-UHFFFAOYSA-N
Compound name
4-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 186.6
[M+Na]+ 430.04437 192.8
[M-H]- 406.04787 191.7
[M+NH4]+ 425.08897 196.5
[M+K]+ 446.01831 182.6
[M+H-H2O]+ 390.05241 179.6
[M+HCOO]- 452.05335 202.0
[M+CH3COO]- 466.06900 214.5
[M+Na-2H]- 428.02982 189.2
[M]+ 407.05460 183.0
[M]- 407.05570 183.0
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.