CID 522668

5-fluoro-2-methylbenzonitrile

Structural Information

Molecular Formula
C8H6FN
SMILES
CC1=C(C=C(C=C1)F)C#N
InChI
InChI=1S/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
InChIKey
IBRODYNXELBTJC-UHFFFAOYSA-N
Compound name
5-fluoro-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

492
Patents

135.04843 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.055706 122.9
[M+Na]+ 158.037648 134.5
[M-H]- 134.041154 125.7
[M+NH4]+ 153.082253 143.1
[M+K]+ 174.011588 131.5
[M+H-H2O]+ 118.045690 110.8
[M+HCOO]- 180.046631 143.3
[M+CH3COO]- 194.062281 187.5
[M+Na-2H]- 156.023096 129.5
[M]+ 135.04788142 117.2
[M]- 135.04897858 117.2
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