CID 97708

67828-19-7

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

22
Patents

192.11504 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe