CID 70762

(3-chloropropyl)cyclohexane

Structural Information

Molecular Formula
C9H17Cl
SMILES
C1CCC(CC1)CCCCl
InChI
InChI=1S/C9H17Cl/c10-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2
InChIKey
QEISABAAOUXQNG-UHFFFAOYSA-N
Compound name
3-chloropropylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

160.10188 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.10916 136.3
[M+Na]+ 183.09110 141.3
[M-H]- 159.09460 138.5
[M+NH4]+ 178.13570 157.7
[M+K]+ 199.06504 138.1
[M+H-H2O]+ 143.09914 131.5
[M+HCOO]- 205.10008 151.8
[M+CH3COO]- 219.11573 176.5
[M+Na-2H]- 181.07655 140.9
[M]+ 160.10133 133.7
[M]- 160.10243 133.7
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