CID 165961912

Rac-(1r,3as,6as)-1-bromo-1,2,3,3a,4,6a-hexahydropentalene

Structural Information

Molecular Formula
C8H11Br
SMILES
C1C[C@H]([C@H]2[C@@H]1CC=C2)Br
InChI
InChI=1S/C8H11Br/c9-8-5-4-6-2-1-3-7(6)8/h1,3,6-8H,2,4-5H2/t6-,7-,8-/m1/s1
InChIKey
SFAOFAZNPWOXBD-BWZBUEFSSA-N
Compound name
(1R,3aS,6aS)-1-bromo-1,2,3,3a,4,6a-hexahydropentalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.00441 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.011686 141.0
[M+Na]+ 208.993628 152.6
[M-H]- 184.997134 148.1
[M+NH4]+ 204.038233 168.7
[M+K]+ 224.967568 142.6
[M+H-H2O]+ 169.001670 142.5
[M+HCOO]- 231.002611 162.0
[M+CH3COO]- 245.018261 156.9
[M+Na-2H]- 206.979076 145.8
[M]+ 186.00386142 156.8
[M]- 186.00495858 156.8
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

No patent data available for this compound.