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]+ 181.085916 136.4
[M+Na]+ 203.067858 145.6
[M-H]- 179.071364 138.2
[M+NH4]+ 198.112463 155.9
[M+K]+ 219.041798 142.8
[M+H-H2O]+ 163.075900 131.5
[M+HCOO]- 225.076841 158.5
[M+CH3COO]- 239.092491 177.2
[M+Na-2H]- 201.053306 141.1
[M]+ 180.07809142 137.7
[M]- 180.07918858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.