CID 13618012

2-[(3-methylbut-2-en-1-yl)oxy]-1-phenylethan-1-one

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(=CCOCC(=O)C1=CC=CC=C1)C
InChI
InChI=1S/C13H16O2/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKey
MXMQIRYBCYFUOK-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

204.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.0
[M+Na]+ 227.10426 152.9
[M-H]- 203.10776 150.1
[M+NH4]+ 222.14886 165.9
[M+K]+ 243.07820 150.8
[M+H-H2O]+ 187.11230 140.8
[M+HCOO]- 249.11324 169.2
[M+CH3COO]- 263.12889 186.7
[M+Na-2H]- 225.08971 150.6
[M]+ 204.11449 148.6
[M]- 204.11559 148.6
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

patents stripe