CID 82843318

Akos021161930

Structural Information

Molecular Formula
C11H14O5
SMILES
C1=CC(=CC=C1CC(=O)O)OCC(CO)O
InChI
InChI=1S/C11H14O5/c12-6-9(13)7-16-10-3-1-8(2-4-10)5-11(14)15/h1-4,9,12-13H,5-7H2,(H,14,15)
InChIKey
UNGMFJUFGROJLS-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydroxypropoxy)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08412 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.091396 148.7
[M+Na]+ 249.073338 154.2
[M-H]- 225.076844 148.0
[M+NH4]+ 244.117943 164.4
[M+K]+ 265.047278 152.3
[M+H-H2O]+ 209.081380 142.8
[M+HCOO]- 271.082321 167.3
[M+CH3COO]- 285.097971 182.1
[M+Na-2H]- 247.058786 151.1
[M]+ 226.08357142 149.2
[M]- 226.08466858 149.2
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.