CID 61562791

Schembl10204064

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

C1CC1CC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C12H14O/c13-12(9-11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

NQIBZLTVFIRYTO-UHFFFAOYSA-N

Compound name

1-cyclopropyl-3-phenylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.10446 Da
Monoisotopic Mass: 2.6
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]+	175.11174	136.4
[M+Na]+	197.09368	144.5
[M-H]-	173.09718	143.7
[M+NH4]+	192.13828	151.7
[M+K]+	213.06762	141.7
[M+H-H2O]+	157.10172	129.6
[M+HCOO]-	219.10266	160.1
[M+CH3COO]-	233.11831	184.3
[M+Na-2H]-	195.07913	142.5
[M]+	174.10391	138.6
[M]-	174.10501	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe