CID 518565

3,5-difluorophenylacetonitrile

Structural Information

Molecular Formula
C8H5F2N
SMILES
C1=C(C=C(C=C1F)F)CC#N
InChI
InChI=1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey
OBMYMTSBABEPIB-UHFFFAOYSA-N
Compound name
2-(3,5-difluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

153.039 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04628 123.8
[M+Na]+ 176.02822 135.4
[M-H]- 152.03172 125.2
[M+NH4]+ 171.07282 143.2
[M+K]+ 192.00216 132.0
[M+H-H2O]+ 136.03626 110.7
[M+HCOO]- 198.03720 143.3
[M+CH3COO]- 212.05285 190.0
[M+Na-2H]- 174.01367 130.0
[M]+ 153.03845 117.0
[M]- 153.03955 117.0
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