CID 137943392

1-bromo-3-ethynyladamantane

Structural Information

Molecular Formula
C12H15Br
SMILES
C#CC12CC3CC(C1)CC(C3)(C2)Br
InChI
InChI=1S/C12H15Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h1,9-10H,3-8H2
InChIKey
LPTRMTVYGUQEQS-UHFFFAOYSA-N
Compound name
1-bromo-3-ethynyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.0357 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04298 152.7
[M+Na]+ 261.02492 164.9
[M-H]- 237.02842 151.3
[M+NH4]+ 256.06952 179.6
[M+K]+ 276.99886 146.5
[M+H-H2O]+ 221.03296 148.5
[M+HCOO]- 283.03390 157.9
[M+CH3COO]- 297.04955 163.1
[M+Na-2H]- 259.01037 163.5
[M]+ 238.03515 163.8
[M]- 238.03625 163.8
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.