CID 95614

3488-53-7

Structural Information

Molecular Formula

C₁₄H₁₈O

SMILES

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

InChI

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

InChIKey

WBHFPFIOLVKAIH-UHFFFAOYSA-N

Compound name

3-methyl-4-(4-propan-2-ylphenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 202.13577 Da
Monoisotopic Mass: 3.5
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]+	203.143046	146.8
[M+Na]+	225.124988	153.0
[M-H]-	201.128494	150.2
[M+NH4]+	220.169593	166.1
[M+K]+	241.098928	150.6
[M+H-H2O]+	185.133030	141.0
[M+HCOO]-	247.133971	167.4
[M+CH3COO]-	261.149621	189.8
[M+Na-2H]-	223.110436	148.1
[M]+	202.13522142	147.0
[M]-	202.13631858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe