CID 66730787

Diisopropyl methyl cinnamate

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CC(C)C1=CC=CC(=C1C(C)C)/C=C/C(=O)OC

InChI

InChI=1S/C16H22O2/c1-11(2)14-8-6-7-13(16(14)12(3)4)9-10-15(17)18-5/h6-12H,1-5H3/b10-9+

InChIKey

IBCXLVIZUAPKOW-MDZDMXLPSA-N

Compound name

methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 489
Patents: 246.16199 Da
Monoisotopic Mass: 4.5
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]+	247.169266	158.6
[M+Na]+	269.151208	165.0
[M-H]-	245.154714	162.1
[M+NH4]+	264.195813	176.5
[M+K]+	285.125148	162.7
[M+H-H2O]+	229.159250	152.6
[M+HCOO]-	291.160191	178.8
[M+CH3COO]-	305.175841	198.3
[M+Na-2H]-	267.136656	158.2
[M]+	246.16144142	161.4
[M]-	246.16253858	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe