CID 101871

823-45-0

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C1CCC(=O)C(=CO)C1

InChI

InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5,8H,1-4H2

InChIKey

ORTWDKQPXZLPCA-UHFFFAOYSA-N

Compound name

2-(hydroxymethylidene)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 82
Patents: 126.06808 Da
Monoisotopic Mass: 1.4
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]+	127.07536	124.4
[M+Na]+	149.05730	130.7
[M-H]-	125.06080	126.3
[M+NH4]+	144.10190	145.8
[M+K]+	165.03124	128.9
[M+H-H2O]+	109.06534	119.7
[M+HCOO]-	171.06628	144.6
[M+CH3COO]-	185.08193	166.4
[M+Na-2H]-	147.04275	129.6
[M]+	126.06753	119.2
[M]-	126.06863	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe