CID 16928

Homovanillyl alcohol

Structural Information

Molecular Formula
C9H12O3
SMILES
COC1=C(C=CC(=C1)CCO)O
InChI
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
InChIKey
XHUBSJRBOQIZNI-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethyl)-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

81
References

837
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 133.9
[M+Na]+ 191.06786 146.1
[M+NH4]+ 186.11246 141.7
[M+K]+ 207.04180 140.6
[M-H]- 167.07136 134.8
[M+Na-2H]- 189.05331 139.7
[M]+ 168.07809 135.8
[M]- 168.07919 135.8
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