CID 6366316

Einecs 300-599-1

Structural Information

Molecular Formula
C13H16O
SMILES
CCC(=O)/C(=C/C1=CC=CC=C1C)/C
InChI
InChI=1S/C13H16O/c1-4-13(14)11(3)9-12-8-6-5-7-10(12)2/h5-9H,4H2,1-3H3/b11-9+
InChIKey
KGBNACBNXFDCAY-PKNBQFBNSA-N
Compound name
(E)-2-methyl-1-(2-methylphenyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 142.4
[M+Na]+ 211.109338 149.2
[M-H]- 187.112844 145.9
[M+NH4]+ 206.153943 162.3
[M+K]+ 227.083278 146.7
[M+H-H2O]+ 171.117380 136.7
[M+HCOO]- 233.118321 164.3
[M+CH3COO]- 247.133971 185.9
[M+Na-2H]- 209.094786 145.4
[M]+ 188.11957142 142.9
[M]- 188.12066858 142.9
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.