CID 15063214

136568-65-5

Structural Information

Molecular Formula
C9H8FNO
SMILES
C1=CC(=CC=C1C(CC#N)O)F
InChI
InChI=1S/C9H8FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKey
KOQYEWYUZCTROP-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

165.05899 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.066266 133.0
[M+Na]+ 188.048208 142.8
[M-H]- 164.051714 134.0
[M+NH4]+ 183.092813 151.0
[M+K]+ 204.022148 139.5
[M+H-H2O]+ 148.056250 120.5
[M+HCOO]- 210.057191 151.0
[M+CH3COO]- 224.072841 189.3
[M+Na-2H]- 186.033656 137.9
[M]+ 165.05844142 126.2
[M]- 165.05953858 126.2
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