CID 170486

41283-72-1

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CCOC(=O)C(C)C1=CC=C(C=C1)CC(C)C

InChI

InChI=1S/C15H22O2/c1-5-17-15(16)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12H,5,10H2,1-4H3

InChIKey

HXTFUVWJFLDLJP-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 204
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	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