CID 2380515

192811-51-1

Structural Information

Molecular Formula
C9H9FN2
SMILES
C1=CC=C(C(=C1)NCCC#N)F
InChI
InChI=1S/C9H9FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2
InChIKey
VENLUHCIJJCGSR-UHFFFAOYSA-N
Compound name
3-(2-fluoroanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

164.07498 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.08226 132.5
[M+Na]+ 187.06420 141.9
[M-H]- 163.06770 134.4
[M+NH4]+ 182.10880 150.8
[M+K]+ 203.03814 138.7
[M+H-H2O]+ 147.07224 119.3
[M+HCOO]- 209.07318 153.3
[M+CH3COO]- 223.08883 193.5
[M+Na-2H]- 185.04965 139.2
[M]+ 164.07443 125.9
[M]- 164.07553 125.9
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