CID 1235118

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1h-1,2,4-triazol-1-yl)acetamide

Structural Information

Molecular Formula
C11H7ClF3N5O3
SMILES
C1=CC(=C(C=C1C(F)(F)F)NC(=O)CN2C=NC(=N2)[N+](=O)[O-])Cl
InChI
InChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)
InChIKey
MXAJYGSMFXDTIF-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

119
Patents

349.01895 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02623 166.9
[M+Na]+ 372.00817 175.4
[M-H]- 348.01167 166.8
[M+NH4]+ 367.05277 177.3
[M+K]+ 387.98211 166.5
[M+H-H2O]+ 332.01621 160.5
[M+HCOO]- 394.01715 181.2
[M+CH3COO]- 408.03280 203.3
[M+Na-2H]- 369.99362 172.8
[M]+ 349.01840 164.2
[M]- 349.01950 164.2
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

patents stripe