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]+ 141.12740 126.2
[M+Na]+ 163.10934 129.6
[M-H]- 139.11284 130.1
[M+NH4]+ 158.15394 147.8
[M+K]+ 179.08328 132.2
[M+H-H2O]+ 123.11738 122.1
[M+HCOO]- 185.11832 145.9
[M+CH3COO]- 199.13397 175.5
[M+Na-2H]- 161.09479 132.2
[M]+ 140.11957 119.7
[M]- 140.12067 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