CID 45086204

3-acetyl-2-hydroxybenzonitrile

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC(=O)C1=CC=CC(=C1O)C#N
InChI
InChI=1S/C9H7NO2/c1-6(11)8-4-2-3-7(5-10)9(8)12/h2-4,12H,1H3
InChIKey
BXOIBVZQPXILDX-UHFFFAOYSA-N
Compound name
3-acetyl-2-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

161.04768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 132.9
[M+Na]+ 184.03690 144.9
[M+NH4]+ 179.08150 137.3
[M+K]+ 200.01084 136.6
[M-H]- 160.04040 126.9
[M+Na-2H]- 182.02235 136.5
[M]+ 161.04713 132.0
[M]- 161.04823 132.0
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