CID 20148

4-(2,3-dihydroxypropoxy)benzoic acid

Structural Information

Molecular Formula
C10H12O5
SMILES
C1=CC(=CC=C1C(=O)O)OCC(CO)O
InChI
InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)
InChIKey
KHVXZWBZADAAPR-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

212.06847 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.075746 144.1
[M+Na]+ 235.057688 150.0
[M-H]- 211.061194 143.6
[M+NH4]+ 230.102293 160.4
[M+K]+ 251.031628 148.4
[M+H-H2O]+ 195.065730 138.4
[M+HCOO]- 257.066671 163.0
[M+CH3COO]- 271.082321 179.1
[M+Na-2H]- 233.043136 147.1
[M]+ 212.06792142 144.3
[M]- 212.06901858 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe