CID 49017

67032-33-1

Structural Information

Molecular Formula
C11H14O5
SMILES
COC(=O)C1=CC(=CC=C1)OCC(CO)O
InChI
InChI=1S/C11H14O5/c1-15-11(14)8-3-2-4-10(5-8)16-7-9(13)6-12/h2-5,9,12-13H,6-7H2,1H3
InChIKey
APZIDRCACRTPAG-UHFFFAOYSA-N
Compound name
methyl 3-(2,3-dihydroxypropoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

226.08412 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.091396 148.3
[M+Na]+ 249.073338 154.4
[M-H]- 225.076844 149.2
[M+NH4]+ 244.117943 164.9
[M+K]+ 265.047278 153.4
[M+H-H2O]+ 209.081380 142.3
[M+HCOO]- 271.082321 168.5
[M+CH3COO]- 285.097971 183.8
[M+Na-2H]- 247.058786 151.3
[M]+ 226.08357142 150.7
[M]- 226.08466858 150.7
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