CID 16205515

1,3,3-trimethyl-3-(p-tolyl)propyl acetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 155.5
[M+Na]+ 257.151208 161.7
[M-H]- 233.154714 159.0
[M+NH4]+ 252.195813 173.8
[M+K]+ 273.125148 160.2
[M+H-H2O]+ 217.159250 149.8
[M+HCOO]- 279.160191 175.3
[M+CH3COO]- 293.175841 195.1
[M+Na-2H]- 255.136656 158.3
[M]+ 234.16144142 158.5
[M]- 234.16253858 158.5
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

No patent data available for this compound.