CID 162397

39864-10-3

Structural Information

Molecular Formula
C10H17Cl
SMILES
CC1=CCC(CC1)C(C)(C)Cl
InChI
InChI=1S/C10H17Cl/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9H,5-7H2,1-3H3
InChIKey
JDMWYZSPJDXSOB-UHFFFAOYSA-N
Compound name
4-(2-chloropropan-2-yl)-1-methylcyclohexene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

172.10188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.10916 137.7
[M+Na]+ 195.09110 150.6
[M+NH4]+ 190.13570 147.8
[M+K]+ 211.06504 143.2
[M-H]- 171.09460 140.3
[M+Na-2H]- 193.07655 144.3
[M]+ 172.10133 140.7
[M]- 172.10243 140.7
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