CID 22850931

(1s,2s,5s)-2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]heptane

Structural Information

Molecular Formula
C11H19Cl
SMILES
CC1([C@H]2CC[C@H]([C@@H]1C2)CCCl)C
InChI
InChI=1S/C11H19Cl/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h8-10H,3-7H2,1-2H3/t8-,9-,10-/m0/s1
InChIKey
ZSBWEFPMRFAUFW-GUBZILKMSA-N
Compound name
(1S,2S,5S)-2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

186.11752 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.12480 149.4
[M+Na]+ 209.10674 156.2
[M-H]- 185.11024 148.7
[M+NH4]+ 204.15134 170.4
[M+K]+ 225.08068 154.7
[M+H-H2O]+ 169.11478 142.7
[M+HCOO]- 231.11572 158.3
[M+CH3COO]- 245.13137 191.4
[M+Na-2H]- 207.09219 157.9
[M]+ 186.11697 162.0
[M]- 186.11807 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe