CID 129713602

Isoeugenolol

Structural Information

Molecular Formula
C10H12O3
SMILES
C/C=C/C1=C(C(=C(C=C1)O)OC)O
InChI
InChI=1S/C10H12O3/c1-3-4-7-5-6-8(11)10(13-2)9(7)12/h3-6,11-12H,1-2H3/b4-3+
InChIKey
WCVVHTIFRXTMBF-ONEGZZNKSA-N
Compound name
2-methoxy-4-[(E)-prop-1-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

180.07864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 136.4
[M+Na]+ 203.06786 145.6
[M-H]- 179.07136 138.2
[M+NH4]+ 198.11246 155.9
[M+K]+ 219.04180 142.8
[M+H-H2O]+ 163.07590 131.5
[M+HCOO]- 225.07684 158.5
[M+CH3COO]- 239.09249 177.2
[M+Na-2H]- 201.05331 141.1
[M]+ 180.07809 137.7
[M]- 180.07919 137.7
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