CID 165455

Methyl 3-(1,1-dimethylethyl)-4-hydroxy-5-methylbenzenepropanoate

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC
InChI
InChI=1S/C15H22O3/c1-10-8-11(6-7-13(16)18-5)9-12(14(10)17)15(2,3)4/h8-9,17H,6-7H2,1-5H3
InChIKey
FQCQJBVYSORVEW-UHFFFAOYSA-N
Compound name
methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

250.15689 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 158.2
[M+Na]+ 273.146108 166.0
[M-H]- 249.149614 161.0
[M+NH4]+ 268.190713 175.8
[M+K]+ 289.120048 163.9
[M+H-H2O]+ 233.154150 153.0
[M+HCOO]- 295.155091 177.7
[M+CH3COO]- 309.170741 195.4
[M+Na-2H]- 271.131556 160.5
[M]+ 250.15634142 162.1
[M]- 250.15743858 162.1
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