CID 3023027

1-[5-(1,1-dimethylethyl)-2-methylphenyl]-2-buten-1-one

Structural Information

Molecular Formula
C15H20O
SMILES
CC=CC(=O)C1=C(C=CC(=C1)C(C)(C)C)C
InChI
InChI=1S/C15H20O/c1-6-7-14(16)13-10-12(15(3,4)5)9-8-11(13)2/h6-10H,1-5H3
InChIKey
VJEAIPXARJXWIU-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-2-methylphenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.15141 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.15869 149.8
[M+Na]+ 239.14063 157.6
[M-H]- 215.14413 153.7
[M+NH4]+ 234.18523 169.2
[M+K]+ 255.11457 154.6
[M+H-H2O]+ 199.14867 144.6
[M+HCOO]- 261.14961 170.6
[M+CH3COO]- 275.16526 191.9
[M+Na-2H]- 237.12608 153.2
[M]+ 216.15086 151.6
[M]- 216.15196 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.