CID 122163611

1955530-42-3

Structural Information

Molecular Formula
C9H13Br
SMILES
C1C[C@@H]2C=C[C@H]1C[C@H]2CBr
InChI
InChI=1S/C9H13Br/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9H,2,4-6H2/t7-,8+,9+/m1/s1
InChIKey
MUDWRNMAPPGUIA-VGMNWLOBSA-N
Compound name
(1R,4R,5R)-5-(bromomethyl)bicyclo[2.2.2]oct-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.02007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02735 139.7
[M+Na]+ 223.00929 148.0
[M-H]- 199.01279 139.9
[M+NH4]+ 218.05389 166.7
[M+K]+ 238.98323 138.1
[M+H-H2O]+ 183.01733 141.7
[M+HCOO]- 245.01827 151.6
[M+CH3COO]- 259.03392 152.9
[M+Na-2H]- 220.99474 152.1
[M]+ 200.01952 158.1
[M]- 200.02062 158.1
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

No patent data available for this compound.