CID 12905360

Schembl10396709

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC(C)CC1=CC=C(C=C1)C(C)COC(=O)C

InChI

InChI=1S/C15H22O2/c1-11(2)9-14-5-7-15(8-6-14)12(3)10-17-13(4)16/h5-8,11-12H,9-10H2,1-4H3

InChIKey

GHSPRSYYTJESSJ-UHFFFAOYSA-N

Compound name

2-[4-(2-methylpropyl)phenyl]propyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.16199 Da
Monoisotopic Mass: 4.0
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	156.8
[M+Na]+	257.151208	162.2
[M-H]-	233.154714	160.0
[M+NH4]+	252.195813	174.8
[M+K]+	273.125148	160.7
[M+H-H2O]+	217.159250	150.5
[M+HCOO]-	279.160191	177.1
[M+CH3COO]-	293.175841	195.6
[M+Na-2H]-	255.136656	157.4
[M]+	234.16144142	159.5
[M]-	234.16253858	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe