CID 114659

2-propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-

Structural Information

Molecular Formula

C₁₄H₁₈O

SMILES

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

InChI

InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3

InChIKey

ZZSXZEFWZXSQPX-UHFFFAOYSA-N

Compound name

3-(4-tert-butylphenyl)-2-methylprop-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 160
Patents: 202.13577 Da
Monoisotopic Mass: 3.9
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]+	203.143046	146.4
[M+Na]+	225.124988	153.7
[M-H]-	201.128494	150.1
[M+NH4]+	220.169593	166.1
[M+K]+	241.098928	150.8
[M+H-H2O]+	185.133030	141.1
[M+HCOO]-	247.133971	167.5
[M+CH3COO]-	261.149621	187.7
[M+Na-2H]-	223.110436	150.9
[M]+	202.13522142	147.4
[M]-	202.13631858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe