CID 70700522

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 140.9
[M+Na]+ 261.98532 150.6
[M-H]- 237.98882 141.0
[M+NH4]+ 257.02992 158.9
[M+K]+ 277.95926 142.6
[M+H-H2O]+ 221.99336 138.9
[M+HCOO]- 283.99430 157.8
[M+CH3COO]- 298.00995 183.6
[M+Na-2H]- 259.97077 147.8
[M]+ 238.99555 138.2
[M]- 238.99665 138.2
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

No patent data available for this compound.