CID 3023027

93942-47-3

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
2
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]+ 217.158686 149.8
[M+Na]+ 239.140628 157.6
[M-H]- 215.144134 153.7
[M+NH4]+ 234.185233 169.2
[M+K]+ 255.114568 154.6
[M+H-H2O]+ 199.148670 144.6
[M+HCOO]- 261.149611 170.6
[M+CH3COO]- 275.165261 191.9
[M+Na-2H]- 237.126076 153.2
[M]+ 216.15086142 151.6
[M]- 216.15195858 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.