CID 121558

Brn 2530730

Structural Information

Molecular Formula
C13H20O4
SMILES
CCC(C1=CC(=C(C=C1)OCC(CO)O)C)O
InChI
InChI=1S/C13H20O4/c1-3-12(16)10-4-5-13(9(2)6-10)17-8-11(15)7-14/h4-6,11-12,14-16H,3,7-8H2,1-2H3
InChIKey
FJJGXNRGQGGPBF-UHFFFAOYSA-N
Compound name
3-[4-(1-hydroxypropyl)-2-methylphenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 156.1
[M+Na]+ 263.12537 161.5
[M-H]- 239.12887 155.5
[M+NH4]+ 258.16997 171.8
[M+K]+ 279.09931 159.2
[M+H-H2O]+ 223.13341 150.3
[M+HCOO]- 285.13435 173.6
[M+CH3COO]- 299.15000 188.0
[M+Na-2H]- 261.11082 156.7
[M]+ 240.13560 157.0
[M]- 240.13670 157.0
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.