CID 77961

4277-29-6

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C1CCCC(CC1)C=O

InChI

InChI=1S/C8H14O/c9-7-8-5-3-1-2-4-6-8/h7-8H,1-6H2

InChIKey

UGBFRCHGZFHSBC-UHFFFAOYSA-N

Compound name

cycloheptanecarbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3029
Patents: 126.10446 Da
Monoisotopic Mass: 2.3
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]+	127.11174	121.6
[M+Na]+	149.09368	124.5
[M-H]-	125.09718	125.3
[M+NH4]+	144.13828	141.9
[M+K]+	165.06762	127.7
[M+H-H2O]+	109.10172	117.3
[M+HCOO]-	171.10266	141.7
[M+CH3COO]-	185.11831	173.1
[M+Na-2H]-	147.07913	127.2
[M]+	126.10391	114.6
[M]-	126.10501	114.6

Literature stripe

literature stripe

Patent stripe

patents stripe