CID 85867403

Schembl966473

Structural Information

Molecular Formula
C9H13Br
SMILES
C#CC1CCC(CC1)CBr
InChI
InChI=1S/C9H13Br/c1-2-8-3-5-9(7-10)6-4-8/h1,8-9H,3-7H2
InChIKey
VQDZVFZECDQZIU-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-ethynylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 134.0
[M+Na]+ 223.00929 145.9
[M-H]- 199.01279 137.3
[M+NH4]+ 218.05389 154.5
[M+K]+ 238.98323 133.7
[M+H-H2O]+ 183.01733 129.0
[M+HCOO]- 245.01827 149.4
[M+CH3COO]- 259.03392 190.6
[M+Na-2H]- 220.99474 139.4
[M]+ 200.01952 142.0
[M]- 200.02062 142.0
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