CID 138991433

4-bromo-3,3-dimethylbut-1-yne

Structural Information

Molecular Formula
C6H9Br
SMILES
CC(C)(CBr)C#C
InChI
InChI=1S/C6H9Br/c1-4-6(2,3)5-7/h1H,5H2,2-3H3
InChIKey
FCIMXVNHJOGICZ-UHFFFAOYSA-N
Compound name
4-bromo-3,3-dimethylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.98875 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.99603 125.1
[M+Na]+ 182.97797 138.7
[M-H]- 158.98147 126.9
[M+NH4]+ 178.02257 147.2
[M+K]+ 198.95191 128.4
[M+H-H2O]+ 142.98601 120.8
[M+HCOO]- 204.98695 142.2
[M+CH3COO]- 219.00260 185.6
[M+Na-2H]- 180.96342 133.2
[M]+ 159.98820 137.0
[M]- 159.98930 137.0
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

No patent data available for this compound.