CID 246769

393-12-4

Structural Information

Molecular Formula
C9H7F3N2O3
SMILES
CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H7F3N2O3/c1-5(15)13-6-2-3-8(14(16)17)7(4-6)9(10,11)12/h2-4H,1H3,(H,13,15)
InChIKey
MIHJCLQINRFOLX-UHFFFAOYSA-N
Compound name
N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

248.04088 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.048156 144.2
[M+Na]+ 271.030098 152.1
[M-H]- 247.033604 144.6
[M+NH4]+ 266.074703 160.6
[M+K]+ 287.004038 146.0
[M+H-H2O]+ 231.038140 140.6
[M+HCOO]- 293.039081 165.8
[M+CH3COO]- 307.054731 188.5
[M+Na-2H]- 269.015546 150.7
[M]+ 248.04033142 138.9
[M]- 248.04142858 138.9
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