CID 45078676

4-amino-2-fluoro-3-methylbenzonitrile

Structural Information

Molecular Formula
C8H7FN2
SMILES
CC1=C(C=CC(=C1F)C#N)N
InChI
InChI=1S/C8H7FN2/c1-5-7(11)3-2-6(4-10)8(5)9/h2-3H,11H2,1H3
InChIKey
GTAKXKONKSMWLZ-UHFFFAOYSA-N
Compound name
4-amino-2-fluoro-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

150.05933 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06661 128.9
[M+Na]+ 173.04855 140.4
[M-H]- 149.05205 131.4
[M+NH4]+ 168.09315 148.2
[M+K]+ 189.02249 137.4
[M+H-H2O]+ 133.05659 116.6
[M+HCOO]- 195.05753 149.5
[M+CH3COO]- 209.07318 192.2
[M+Na-2H]- 171.03400 133.8
[M]+ 150.05878 121.8
[M]- 150.05988 121.8
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