CID 21885195

51690-79-0

Structural Information

Molecular Formula
C12H16O5
SMILES
C1=CC=C(C=C1)C(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C12H16O5/c13-6-12(7-14,8-15)9-17-11(16)10-4-2-1-3-5-10/h1-5,13-15H,6-9H2
InChIKey
HVAFSPAKLBEZLL-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

240.09978 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 153.7
[M+Na]+ 263.08900 158.6
[M-H]- 239.09250 152.7
[M+NH4]+ 258.13360 168.8
[M+K]+ 279.06294 156.4
[M+H-H2O]+ 223.09704 148.0
[M+HCOO]- 285.09798 171.4
[M+CH3COO]- 299.11363 182.7
[M+Na-2H]- 261.07445 158.5
[M]+ 240.09923 154.3
[M]- 240.10033 154.3
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