CID 92496

1-(2,3,6-trimethylphenyl)-2-buten-1-one

Structural Information

Molecular Formula
C13H16O
SMILES
CC=CC(=O)C1=C(C=CC(=C1C)C)C
InChI
InChI=1S/C13H16O/c1-5-6-12(14)13-10(3)8-7-9(2)11(13)4/h5-8H,1-4H3
InChIKey
BKPHNRBKDWTWOI-UHFFFAOYSA-N
Compound name
1-(2,3,6-trimethylphenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 140.0
[M+Na]+ 211.109338 149.1
[M-H]- 187.112844 144.3
[M+NH4]+ 206.153943 160.7
[M+K]+ 227.083278 146.2
[M+H-H2O]+ 171.117380 134.9
[M+HCOO]- 233.118321 163.0
[M+CH3COO]- 247.133971 187.3
[M+Na-2H]- 209.094786 143.1
[M]+ 188.11957142 142.0
[M]- 188.12066858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.