CID 109101

61566-34-5

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3

InChIKey

YNZYUHPFNYBBFF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 352
Patents: 220.14633 Da
Monoisotopic Mass: 3.8
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]+	221.153606	152.0
[M+Na]+	243.135548	157.8
[M-H]-	219.139054	155.4
[M+NH4]+	238.180153	170.6
[M+K]+	259.109488	156.6
[M+H-H2O]+	203.143590	145.9
[M+HCOO]-	265.144531	172.6
[M+CH3COO]-	279.160181	192.6
[M+Na-2H]-	241.120996	153.2
[M]+	220.14578142	154.4
[M]-	220.14687858	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe