CID 49018

67032-34-2

Structural Information

Molecular Formula
C13H18O5
SMILES
CCCOC(=O)C1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C13H18O5/c1-2-7-17-13(16)10-3-5-12(6-4-10)18-9-11(15)8-14/h3-6,11,14-15H,2,7-9H2,1H3
InChIKey
OWACFNPRIAKXDB-UHFFFAOYSA-N
Compound name
propyl 4-(2,3-dihydroxypropoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

254.11542 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 157.6
[M+Na]+ 277.10464 162.8
[M-H]- 253.10814 158.1
[M+NH4]+ 272.14924 173.0
[M+K]+ 293.07858 161.3
[M+H-H2O]+ 237.11268 151.1
[M+HCOO]- 299.11362 177.1
[M+CH3COO]- 313.12927 189.8
[M+Na-2H]- 275.09009 159.5
[M]+ 254.11487 160.7
[M]- 254.11597 160.7
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

patents stripe