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]+ 255.122696 157.6
[M+Na]+ 277.104638 162.8
[M-H]- 253.108144 158.1
[M+NH4]+ 272.149243 173.0
[M+K]+ 293.078578 161.3
[M+H-H2O]+ 237.112680 151.1
[M+HCOO]- 299.113621 177.1
[M+CH3COO]- 313.129271 189.8
[M+Na-2H]- 275.090086 159.5
[M]+ 254.11487142 160.7
[M]- 254.11596858 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