CID 102380

3211-80-1

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

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

InChI

InChI=1S/C12H18O/c1-9-5-11(6-10(2)13)8-12(3,4)7-9/h5-6H,7-8H2,1-4H3

InChIKey

BPMFQXXZWSBLRP-UHFFFAOYSA-N

Compound name

1-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.13577 Da
Monoisotopic Mass: 2.2
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]+	179.143046	138.6
[M+Na]+	201.124988	146.0
[M-H]-	177.128494	142.4
[M+NH4]+	196.169593	161.3
[M+K]+	217.098928	144.0
[M+H-H2O]+	161.133030	134.4
[M+HCOO]-	223.133971	159.1
[M+CH3COO]-	237.149621	183.4
[M+Na-2H]-	199.110436	142.1
[M]+	178.13522142	137.2
[M]-	178.13631858	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe