CID 11194826

4,4-dimethyl-1-phenylpentan-3-one

Structural Information

Molecular Formula
C13H18O
SMILES
CC(C)(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C13H18O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
ABLXCWZAGVGYGN-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1-phenylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

69
Patents

190.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 144.2
[M+Na]+ 213.12499 150.6
[M-H]- 189.12849 147.6
[M+NH4]+ 208.16959 164.0
[M+K]+ 229.09893 148.6
[M+H-H2O]+ 173.13303 138.8
[M+HCOO]- 235.13397 165.4
[M+CH3COO]- 249.14962 185.1
[M+Na-2H]- 211.11044 149.8
[M]+ 190.13522 145.2
[M]- 190.13632 145.2
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