CID 105595

Benzylisopropyl propionate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCC(=O)OC(C)(C)CC1=CC=CC=C1

InChI

InChI=1S/C13H18O2/c1-4-12(14)15-13(2,3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3

InChIKey

BLKIYRRGHOQSPP-UHFFFAOYSA-N

Compound name

(2-methyl-1-phenylpropan-2-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 41
Patents: 206.13068 Da
Monoisotopic Mass: 3.2
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]+	207.13796	147.8
[M+Na]+	229.11990	154.1
[M-H]-	205.12340	151.1
[M+NH4]+	224.16450	166.9
[M+K]+	245.09384	152.6
[M+H-H2O]+	189.12794	142.0
[M+HCOO]-	251.12888	169.2
[M+CH3COO]-	265.14453	187.1
[M+Na-2H]-	227.10535	153.4
[M]+	206.13013	150.2
[M]-	206.13123	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe