CID 71340347

125457-59-2

Structural Information

Molecular Formula
C13H18O4
SMILES
CCC(O)OCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18O4/c1-2-12(14)16-9-6-10-17-13(15)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3
InChIKey
RVUWBWPSEWRBLE-UHFFFAOYSA-N
Compound name
3-(1-hydroxypropoxy)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 155.2
[M+Na]+ 261.109728 160.0
[M-H]- 237.113234 156.7
[M+NH4]+ 256.154333 171.8
[M+K]+ 277.083668 158.8
[M+H-H2O]+ 221.117770 148.5
[M+HCOO]- 283.118711 176.0
[M+CH3COO]- 297.134361 189.0
[M+Na-2H]- 259.095176 158.2
[M]+ 238.11996142 158.4
[M]- 238.12105858 158.4
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.