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

62
Patents

284.0896 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09688 161.4
[M+Na]+ 307.07882 166.0
[M-H]- 283.08232 159.2
[M+NH4]+ 302.12342 173.9
[M+K]+ 323.05276 164.1
[M+H-H2O]+ 267.08686 155.6
[M+HCOO]- 329.08780 176.8
[M+CH3COO]- 343.10345 189.3
[M+Na-2H]- 305.06427 163.7
[M]+ 284.08905 162.5
[M]- 284.09015 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