CID 53994016

2-cycloheptylacetaldehyde

Structural Information

Molecular Formula
C9H16O
SMILES
C1CCCC(CC1)CC=O
InChI
InChI=1S/C9H16O/c10-8-7-9-5-3-1-2-4-6-9/h8-9H,1-7H2
InChIKey
KGUSYCRGABWRNU-UHFFFAOYSA-N
Compound name
2-cycloheptylacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

140.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 126.0
[M+Na]+ 163.109338 128.6
[M-H]- 139.112844 129.6
[M+NH4]+ 158.153943 145.8
[M+K]+ 179.083278 131.5
[M+H-H2O]+ 123.117380 121.5
[M+HCOO]- 185.118321 145.8
[M+CH3COO]- 199.133971 176.0
[M+Na-2H]- 161.094786 131.1
[M]+ 140.11957142 119.4
[M]- 140.12066858 119.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe