CID 2734677

3-cyanobenzyl alcohol

Structural Information

Molecular Formula
C8H7NO
SMILES
C1=CC(=CC(=C1)C#N)CO
InChI
InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
InChIKey
PCOFIIVWHXIDGT-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1115
Patents

133.05276 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 127.4
[M+Na]+ 156.04198 140.0
[M+NH4]+ 151.08658 132.9
[M+K]+ 172.01592 130.6
[M-H]- 132.04548 122.3
[M+Na-2H]- 154.02743 132.3
[M]+ 133.05221 126.9
[M]- 133.05331 126.9
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