CID 81898

4-methyl-4-phenylpentan-2-one

Structural Information

Molecular Formula
C12H16O
SMILES
CC(=O)CC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKey
PFDVPCSDZXZDMF-UHFFFAOYSA-N
Compound name
4-methyl-4-phenylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

338
Patents

176.12012 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe