CID 49016

67032-32-0

Structural Information

Molecular Formula
C12H16O5
SMILES
CCOC(=O)C1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C12H16O5/c1-2-16-12(15)9-3-5-11(6-4-9)17-8-10(14)7-13/h3-6,10,13-14H,2,7-8H2,1H3
InChIKey
RHZUJSCGWUGANM-UHFFFAOYSA-N
Compound name
ethyl 4-(2,3-dihydroxypropoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

240.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 153.0
[M+Na]+ 263.08900 158.6
[M-H]- 239.09250 153.6
[M+NH4]+ 258.13360 169.0
[M+K]+ 279.06294 157.4
[M+H-H2O]+ 223.09704 146.7
[M+HCOO]- 285.09798 172.8
[M+CH3COO]- 299.11363 186.8
[M+Na-2H]- 261.07445 155.4
[M]+ 240.09923 155.7
[M]- 240.10033 155.7
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