CID 22850929

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

Structural Information

Molecular Formula
C11H19Br
SMILES
CC1([C@H]2CC[C@H]([C@@H]1C2)CCBr)C
InChI
InChI=1S/C11H19Br/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
PGUHVWPZZXEHFH-GUBZILKMSA-N
Compound name
(1S,2S,5S)-2-(2-bromoethyl)-6,6-dimethylbicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

230.06702 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07430 151.4
[M+Na]+ 253.05624 160.1
[M-H]- 229.05974 153.6
[M+NH4]+ 248.10084 173.1
[M+K]+ 269.03018 152.6
[M+H-H2O]+ 213.06428 149.6
[M+HCOO]- 275.06522 162.8
[M+CH3COO]- 289.08087 197.0
[M+Na-2H]- 251.04169 161.1
[M]+ 230.06647 179.1
[M]- 230.06757 179.1
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