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

88
Patents

150.05933 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.066606 128.9
[M+Na]+ 173.048548 140.4
[M-H]- 149.052054 131.4
[M+NH4]+ 168.093153 148.2
[M+K]+ 189.022488 137.4
[M+H-H2O]+ 133.056590 116.6
[M+HCOO]- 195.057531 149.5
[M+CH3COO]- 209.073181 192.2
[M+Na-2H]- 171.033996 133.8
[M]+ 150.05878142 121.8
[M]- 150.05987858 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