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: 14
Patents: 234.16199 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.169266	157.0
[M+Na]+	257.151208	162.6
[M-H]-	233.154714	160.1
[M+NH4]+	252.195813	175.0
[M+K]+	273.125148	160.7
[M+H-H2O]+	217.159250	150.5
[M+HCOO]-	279.160191	178.3
[M+CH3COO]-	293.175841	194.7
[M+Na-2H]-	255.136656	158.8
[M]+	234.16144142	160.4
[M]-	234.16253858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe