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

857
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 133.6
[M+Na]+ 191.067858 141.9
[M-H]- 167.071364 135.0
[M+NH4]+ 186.112463 153.2
[M+K]+ 207.041798 139.8
[M+H-H2O]+ 151.075900 128.5
[M+HCOO]- 213.076841 155.8
[M+CH3COO]- 227.092491 174.4
[M+Na-2H]- 189.053306 139.4
[M]+ 168.07809142 134.8
[M]- 168.07918858 134.8
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