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: 186
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	144.9
[M+Na]+	213.12499	150.4
[M-H]-	189.12849	148.0
[M+NH4]+	208.16959	164.4
[M+K]+	229.09893	148.4
[M+H-H2O]+	173.13303	138.8
[M+HCOO]-	235.13397	166.6
[M+CH3COO]-	249.14962	186.3
[M+Na-2H]-	211.11044	148.6
[M]+	190.13522	145.8
[M]-	190.13632	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe