CID 22268860

3-(difluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H5F2N
SMILES
C1=CC(=CC(=C1)C(F)F)C#N
InChI
InChI=1S/C8H5F2N/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,8H
InChIKey
IIIPGVXKHUPPJQ-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

153.039 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04628 125.7
[M+Na]+ 176.02822 136.2
[M-H]- 152.03172 126.7
[M+NH4]+ 171.07282 144.6
[M+K]+ 192.00216 133.1
[M+H-H2O]+ 136.03626 112.3
[M+HCOO]- 198.03720 144.2
[M+CH3COO]- 212.05285 189.7
[M+Na-2H]- 174.01367 131.2
[M]+ 153.03845 117.9
[M]- 153.03955 117.9
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