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]+ 239.042976 152.7
[M+Na]+ 261.024918 164.9
[M-H]- 237.028424 151.3
[M+NH4]+ 256.069523 179.6
[M+K]+ 276.998858 146.5
[M+H-H2O]+ 221.032960 148.5
[M+HCOO]- 283.033901 157.9
[M+CH3COO]- 297.049551 163.1
[M+Na-2H]- 259.010366 163.5
[M]+ 238.03515142 163.8
[M]- 238.03624858 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.