CID 3016126

2-chloro-1-nitro-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3ClF3NO2
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(F)(F)F
InChI
InChI=1S/C7H3ClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H
InChIKey
TWABRHQBRWLSSE-UHFFFAOYSA-N
Compound name
2-chloro-1-nitro-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

224.98044 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.987716 135.9
[M+Na]+ 247.969658 146.0
[M-H]- 223.973164 136.2
[M+NH4]+ 243.014263 154.5
[M+K]+ 263.943598 138.3
[M+H-H2O]+ 207.977700 134.1
[M+HCOO]- 269.978641 153.1
[M+CH3COO]- 283.994291 180.6
[M+Na-2H]- 245.955106 143.4
[M]+ 224.97989142 132.9
[M]- 224.98098858 132.9
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