CID 164594

2-chloro-1-nitro-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3ClF3NO2
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
InChIKey
CZWWSPDHNLAYRJ-UHFFFAOYSA-N
Compound name
2-chloro-1-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

224.98044 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98772 135.9
[M+Na]+ 247.96966 146.0
[M-H]- 223.97316 136.2
[M+NH4]+ 243.01426 154.5
[M+K]+ 263.94360 138.3
[M+H-H2O]+ 207.97770 134.1
[M+HCOO]- 269.97864 153.1
[M+CH3COO]- 283.99429 180.6
[M+Na-2H]- 245.95511 143.4
[M]+ 224.97989 132.9
[M]- 224.98099 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