CID 294619

Methyl 3-bromoprop-2-ynoate

Structural Information

Molecular Formula
C4H3BrO2
SMILES
COC(=O)C#CBr
InChI
InChI=1S/C4H3BrO2/c1-7-4(6)2-3-5/h1H3
InChIKey
PITMUHRRCBFULF-UHFFFAOYSA-N
Compound name
methyl 3-bromoprop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

221
Patents

161.93164 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.93892 118.5
[M+Na]+ 184.92086 132.5
[M-H]- 160.92436 120.3
[M+NH4]+ 179.96546 140.3
[M+K]+ 200.89480 123.0
[M+H-H2O]+ 144.92890 113.7
[M+HCOO]- 206.92984 137.3
[M+CH3COO]- 220.94549 182.2
[M+Na-2H]- 182.90631 126.2
[M]+ 161.93109 131.3
[M]- 161.93219 131.3
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