CID 95494

4,4-dimethyl-1-phenyl-pent-1-en-3-one

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)(C)C(=O)C=CC1=CC=CC=C1
InChI
InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKey
YHFHIZDYJXYXOJ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1-phenylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

188.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 142.9
[M+Na]+ 211.109338 149.6
[M-H]- 187.112844 146.4
[M+NH4]+ 206.153943 162.8
[M+K]+ 227.083278 147.0
[M+H-H2O]+ 171.117380 137.5
[M+HCOO]- 233.118321 164.3
[M+CH3COO]- 247.133971 183.5
[M+Na-2H]- 209.094786 148.5
[M]+ 188.11957142 143.1
[M]- 188.12066858 143.1
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