CID 167734507

1-bromo-4,4-dimethoxybut-1-yne

Structural Information

Molecular Formula
C6H9BrO2
SMILES
COC(CC#CBr)OC
InChI
InChI=1S/C6H9BrO2/c1-8-6(9-2)4-3-5-7/h6H,4H2,1-2H3
InChIKey
PAHFMTKTFIVPHR-UHFFFAOYSA-N
Compound name
1-bromo-4,4-dimethoxybut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.97859 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.985866 126.9
[M+Na]+ 214.967808 139.9
[M-H]- 190.971314 128.3
[M+NH4]+ 210.012413 147.7
[M+K]+ 230.941748 130.4
[M+H-H2O]+ 174.975850 121.7
[M+HCOO]- 236.976791 144.9
[M+CH3COO]- 250.992441 188.6
[M+Na-2H]- 212.953256 133.7
[M]+ 191.97804142 141.0
[M]- 191.97913858 141.0
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.