CID 14293557

1-bromo-4-methoxybut-2-yne

Structural Information

Molecular Formula
C5H7BrO
SMILES
COCC#CCBr
InChI
InChI=1S/C5H7BrO/c1-7-5-3-2-4-6/h4-5H2,1H3
InChIKey
AQSXUCPRSCGUII-UHFFFAOYSA-N
Compound name
1-bromo-4-methoxybut-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

161.96803 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.97531 119.6
[M+Na]+ 184.95725 133.3
[M-H]- 160.96075 121.2
[M+NH4]+ 180.00185 141.6
[M+K]+ 200.93119 123.4
[M+H-H2O]+ 144.96529 114.9
[M+HCOO]- 206.96623 138.6
[M+CH3COO]- 220.98188 183.3
[M+Na-2H]- 182.94270 128.1
[M]+ 161.96748 132.7
[M]- 161.96858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe