CID 2775786

2-nitro-4-(trifluoromethyl)benzyl chloride

Structural Information

Molecular Formula
C8H5ClF3NO2
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CCl
InChI
InChI=1S/C8H5ClF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2
InChIKey
JWFRBTUSUAFGOS-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

238.9961 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00338 138.2
[M+Na]+ 261.98532 149.3
[M+NH4]+ 257.02992 144.4
[M+K]+ 277.95926 146.5
[M-H]- 237.98882 136.7
[M+Na-2H]- 259.97077 143.3
[M]+ 238.99555 139.4
[M]- 238.99665 139.4
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

patents stripe