CID 102847

2550-27-8

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC(CC1=CC=CC=C1)C(=O)C

InChI

InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3

InChIKey

YEHRTTZJTORGJL-UHFFFAOYSA-N

Compound name

3-methyl-4-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 166
Patents: 162.10446 Da
Monoisotopic Mass: 2.5
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]+	163.11174	135.4
[M+Na]+	185.09368	141.8
[M-H]-	161.09718	138.9
[M+NH4]+	180.13828	156.0
[M+K]+	201.06762	140.3
[M+H-H2O]+	145.10172	129.8
[M+HCOO]-	207.10266	157.8
[M+CH3COO]-	221.11831	180.3
[M+Na-2H]-	183.07913	140.2
[M]+	162.10391	135.6
[M]-	162.10501	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe