CID 12299372

1-(4-methoxyphenyl)-3-methylbutan-2-one

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)C(=O)CC1=CC=C(C=C1)OC
InChI
InChI=1S/C12H16O2/c1-9(2)12(13)8-10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKey
KPGZXYRRKXSCQK-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

192.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.5
[M+Na]+ 215.10426 149.4
[M-H]- 191.10776 146.2
[M+NH4]+ 210.14886 162.2
[M+K]+ 231.07820 148.2
[M+H-H2O]+ 175.11230 136.7
[M+HCOO]- 237.11324 164.8
[M+CH3COO]- 251.12889 186.4
[M+Na-2H]- 213.08971 146.0
[M]+ 192.11449 144.9
[M]- 192.11559 144.9
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

patents stripe