CID 3017305

1-tert-butyl-4-chlorocyclohexane

Structural Information

Molecular Formula
C10H19Cl
SMILES
CC(C)(C)C1CCC(CC1)Cl
InChI
InChI=1S/C10H19Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7H2,1-3H3
InChIKey
UFKRVFDHUZGOKG-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-chlorocyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

174.11752 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.12480 140.0
[M+Na]+ 197.10674 146.1
[M-H]- 173.11024 142.9
[M+NH4]+ 192.15134 161.5
[M+K]+ 213.08068 143.1
[M+H-H2O]+ 157.11478 136.0
[M+HCOO]- 219.11572 153.7
[M+CH3COO]- 233.13137 180.3
[M+Na-2H]- 195.09219 144.1
[M]+ 174.11697 137.6
[M]- 174.11807 137.6
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