CID 115786

64049-46-3

Structural Information

Molecular Formula
C12H18O3
SMILES
CC1=C(C=C(C=C1)OCC(C)(CO)O)C
InChI
InChI=1S/C12H18O3/c1-9-4-5-11(6-10(9)2)15-8-12(3,14)7-13/h4-6,13-14H,7-8H2,1-3H3
InChIKey
IFSQBTQASZDHGA-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylphenoxy)-2-methylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 147.6
[M+Na]+ 233.11482 155.0
[M-H]- 209.11832 148.8
[M+NH4]+ 228.15942 165.6
[M+K]+ 249.08876 152.7
[M+H-H2O]+ 193.12286 142.6
[M+HCOO]- 255.12380 167.2
[M+CH3COO]- 269.13945 183.9
[M+Na-2H]- 231.10027 152.6
[M]+ 210.12505 149.5
[M]- 210.12615 149.5
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.