CID 4250217

6140-67-6

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CCC=C(CC1)C=O

InChI

InChI=1S/C8H12O/c9-7-8-5-3-1-2-4-6-8/h5,7H,1-4,6H2

InChIKey

XFXBZUGAKSVCJA-UHFFFAOYSA-N

Compound name

cycloheptene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 124.08881 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]+	125.09609	119.8
[M+Na]+	147.07803	123.8
[M-H]-	123.08153	123.9
[M+NH4]+	142.12263	140.3
[M+K]+	163.05197	126.9
[M+H-H2O]+	107.08607	115.6
[M+HCOO]-	169.08701	141.4
[M+CH3COO]-	183.10266	172.7
[M+Na-2H]-	145.06348	126.4
[M]+	124.08826	114.2
[M]-	124.08936	114.2

Literature stripe

literature stripe

Patent stripe

patents stripe