CID 12986357

4-methylcyclohexane-1-carbonyl chloride

Structural Information

Molecular Formula
C8H13ClO
SMILES
CC1CCC(CC1)C(=O)Cl
InChI
InChI=1S/C8H13ClO/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3
InChIKey
ODYARUXXIJYYNA-UHFFFAOYSA-N
Compound name
4-methylcyclohexane-1-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

331
Patents

160.06549 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07277 132.6
[M+Na]+ 183.05471 139.1
[M-H]- 159.05821 135.5
[M+NH4]+ 178.09931 154.2
[M+K]+ 199.02865 136.5
[M+H-H2O]+ 143.06275 128.4
[M+HCOO]- 205.06369 148.0
[M+CH3COO]- 219.07934 176.4
[M+Na-2H]- 181.04016 136.0
[M]+ 160.06494 130.2
[M]- 160.06604 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe