CID 155224

Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CC(=C(C=C1)C(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3
InChIKey
NZIACPHCVAFJBR-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

234.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 155.4
[M+Na]+ 257.151208 161.8
[M-H]- 233.154714 159.0
[M+NH4]+ 252.195813 173.8
[M+K]+ 273.125148 160.4
[M+H-H2O]+ 217.159250 149.4
[M+HCOO]- 279.160191 175.7
[M+CH3COO]- 293.175841 196.8
[M+Na-2H]- 255.136656 155.5
[M]+ 234.16144142 158.6
[M]- 234.16253858 158.6
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