CID 13709547

Schembl8423222

Structural Information

Molecular Formula
C13H16O7
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C13H16O7/c14-5-13(6-15,7-16)8-20-12(19)10-4-2-1-3-9(10)11(17)18/h1-4,14-16H,5-8H2,(H,17,18)
InChIKey
XQXVLZZWCQGAPX-UHFFFAOYSA-N
Compound name
2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

284.0896 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.096876 161.4
[M+Na]+ 307.078818 166.0
[M-H]- 283.082324 159.2
[M+NH4]+ 302.123423 173.9
[M+K]+ 323.052758 164.1
[M+H-H2O]+ 267.086860 155.6
[M+HCOO]- 329.087801 176.8
[M+CH3COO]- 343.103451 189.3
[M+Na-2H]- 305.064266 163.7
[M]+ 284.08905142 162.5
[M]- 284.09014858 162.5
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