CID 285461

2-methyl-2-phenylpentan-3-one

Structural Information

Molecular Formula
C12H16O
SMILES
CCC(=O)C(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-4-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKey
KEMOSTULIVJDHL-UHFFFAOYSA-N
Compound name
2-methyl-2-phenylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

176.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 139.3
[M+Na]+ 199.10934 146.0
[M-H]- 175.11284 142.8
[M+NH4]+ 194.15394 159.6
[M+K]+ 215.08328 144.2
[M+H-H2O]+ 159.11738 134.0
[M+HCOO]- 221.11832 160.8
[M+CH3COO]- 235.13397 182.7
[M+Na-2H]- 197.09479 145.4
[M]+ 176.11957 140.0
[M]- 176.12067 140.0
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