CID 111012

7560-64-7

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC1=CCC(CC1)C=O

InChI

InChI=1S/C8H12O/c1-7-2-4-8(6-9)5-3-7/h2,6,8H,3-5H2,1H3

InChIKey

YPHGCKOZJCGDTF-UHFFFAOYSA-N

Compound name

4-methylcyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 124.08881 Da
Monoisotopic Mass: 1.1
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]+	125.09609	123.9
[M+Na]+	147.07803	131.0
[M-H]-	123.08153	127.5
[M+NH4]+	142.12263	146.4
[M+K]+	163.05197	129.9
[M+H-H2O]+	107.08607	119.0
[M+HCOO]-	169.08701	146.4
[M+CH3COO]-	183.10266	171.3
[M+Na-2H]-	145.06348	130.2
[M]+	124.08826	121.8
[M]-	124.08936	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe