CID 12332832

35794-84-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

161.04768 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 133.9
[M+Na]+ 184.03690 144.7
[M-H]- 160.04040 136.7
[M+NH4]+ 179.08150 152.3
[M+K]+ 200.01084 141.9
[M+H-H2O]+ 144.04494 122.4
[M+HCOO]- 206.04588 153.2
[M+CH3COO]- 220.06153 189.0
[M+Na-2H]- 182.02235 138.6
[M]+ 161.04713 129.1
[M]- 161.04823 129.1
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