CID 12251877

1-methylcycloheptane-1-carbaldehyde

Structural Information

Molecular Formula
C9H16O
SMILES
CC1(CCCCCC1)C=O
InChI
InChI=1S/C9H16O/c1-9(8-10)6-4-2-3-5-7-9/h8H,2-7H2,1H3
InChIKey
UMSZWTBBBMGEAE-UHFFFAOYSA-N
Compound name
1-methylcycloheptane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

140.12012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 126.2
[M+Na]+ 163.109338 129.6
[M-H]- 139.112844 130.1
[M+NH4]+ 158.153943 147.8
[M+K]+ 179.083278 132.2
[M+H-H2O]+ 123.117380 122.1
[M+HCOO]- 185.118321 145.9
[M+CH3COO]- 199.133971 175.5
[M+Na-2H]- 161.094786 132.2
[M]+ 140.11957142 119.7
[M]- 140.12066858 119.7
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