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

2121
Patents

254.11542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.122696 157.6
[M+Na]+ 277.104638 162.6
[M-H]- 253.108144 158.2
[M+NH4]+ 272.149243 173.0
[M+K]+ 293.078578 161.7
[M+H-H2O]+ 237.112680 151.3
[M+HCOO]- 299.113621 176.2
[M+CH3COO]- 313.129271 190.8
[M+Na-2H]- 275.090086 158.4
[M]+ 254.11487142 160.2
[M]- 254.11596858 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