CID 2779246

2-(3-fluoro-2-methylphenyl)acetonitrile

Structural Information

Molecular Formula
C9H8FN
SMILES
CC1=C(C=CC=C1F)CC#N
InChI
InChI=1S/C9H8FN/c1-7-8(5-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKey
AYTNRVRHECGBPZ-UHFFFAOYSA-N
Compound name
2-(3-fluoro-2-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

149.06407 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.071346 127.0
[M+Na]+ 172.053288 138.3
[M-H]- 148.056794 129.6
[M+NH4]+ 167.097893 146.6
[M+K]+ 188.027228 135.0
[M+H-H2O]+ 132.061330 114.7
[M+HCOO]- 194.062271 147.1
[M+CH3COO]- 208.077921 190.2
[M+Na-2H]- 170.038736 133.1
[M]+ 149.06352142 121.6
[M]- 149.06461858 121.6
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