CID 71587345

Propyl 4-tert-butylphenylacetate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCOC(=O)CC1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C15H22O2/c1-4-9-17-15(16)11-14-7-5-13(6-8-14)10-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKey
PQDPZZUOKHUBTO-UHFFFAOYSA-N
Compound name
propyl 2-[4-(2-methylpropyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

234.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 157.0
[M+Na]+ 257.15121 162.6
[M-H]- 233.15471 160.1
[M+NH4]+ 252.19581 175.0
[M+K]+ 273.12515 160.7
[M+H-H2O]+ 217.15925 150.5
[M+HCOO]- 279.16019 178.3
[M+CH3COO]- 293.17584 194.7
[M+Na-2H]- 255.13666 158.8
[M]+ 234.16144 160.4
[M]- 234.16254 160.4
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