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]+ 187.01169 141.0
[M+Na]+ 208.99363 152.6
[M-H]- 184.99713 148.1
[M+NH4]+ 204.03823 168.7
[M+K]+ 224.96757 142.6
[M+H-H2O]+ 169.00167 142.5
[M+HCOO]- 231.00261 162.0
[M+CH3COO]- 245.01826 156.9
[M+Na-2H]- 206.97908 145.8
[M]+ 186.00386 156.8
[M]- 186.00496 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.