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

380
Patents

160.06549 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.072766 132.6
[M+Na]+ 183.054708 139.1
[M-H]- 159.058214 135.5
[M+NH4]+ 178.099313 154.2
[M+K]+ 199.028648 136.5
[M+H-H2O]+ 143.062750 128.4
[M+HCOO]- 205.063691 148.0
[M+CH3COO]- 219.079341 176.4
[M+Na-2H]- 181.040156 136.0
[M]+ 160.06494142 130.2
[M]- 160.06603858 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