CID 111347

Benzoic acid, 2-hydroxy-, 2-(2-hydroxypropoxy)-1-methylethyl ester

Structural Information

Molecular Formula
C13H18O5
SMILES
CC(COCC(C)OC(=O)C1=CC=CC=C1O)O
InChI
InChI=1S/C13H18O5/c1-9(14)7-17-8-10(2)18-13(16)11-5-3-4-6-12(11)15/h3-6,9-10,14-15H,7-8H2,1-2H3
InChIKey
NWGAAWUUGRXXSC-UHFFFAOYSA-N
Compound name
1-(2-hydroxypropoxy)propan-2-yl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2873
Patents

254.11542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 157.6
[M+Na]+ 277.10464 162.6
[M-H]- 253.10814 158.2
[M+NH4]+ 272.14924 173.0
[M+K]+ 293.07858 161.7
[M+H-H2O]+ 237.11268 151.3
[M+HCOO]- 299.11362 176.2
[M+CH3COO]- 313.12927 190.8
[M+Na-2H]- 275.09009 158.4
[M]+ 254.11487 160.2
[M]- 254.11597 160.2
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

patents stripe