CID 261548

5-methyl-1-phenyl-3-hexanone

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC(C)CC(=O)CCC1=CC=CC=C1

InChI

InChI=1S/C13H18O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

SHOGWIDFQWGDID-UHFFFAOYSA-N

Compound name

5-methyl-1-phenylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 190.13577 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	191.14305	145.1
[M+Na]+	213.12499	157.2
[M+NH4]+	208.16959	153.7
[M+K]+	229.09893	150.2
[M-H]-	189.12849	147.3
[M+Na-2H]-	211.11044	151.6
[M]+	190.13522	147.4
[M]-	190.13632	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe