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]+ 192.98587 126.9
[M+Na]+ 214.96781 139.9
[M-H]- 190.97131 128.3
[M+NH4]+ 210.01241 147.7
[M+K]+ 230.94175 130.4
[M+H-H2O]+ 174.97585 121.7
[M+HCOO]- 236.97679 144.9
[M+CH3COO]- 250.99244 188.6
[M+Na-2H]- 212.95326 133.7
[M]+ 191.97804 141.0
[M]- 191.97914 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.