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]+ 241.143426 156.1
[M+Na]+ 263.125368 161.5
[M-H]- 239.128874 155.5
[M+NH4]+ 258.169973 171.8
[M+K]+ 279.099308 159.2
[M+H-H2O]+ 223.133410 150.3
[M+HCOO]- 285.134351 173.6
[M+CH3COO]- 299.150001 188.0
[M+Na-2H]- 261.110816 156.7
[M]+ 240.13560142 157.0
[M]- 240.13669858 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.