CID 58359343

4-bromobut-3-yn-2-one

Structural Information

Molecular Formula
C4H3BrO
SMILES
CC(=O)C#CBr
InChI
InChI=1S/C4H3BrO/c1-4(6)2-3-5/h1H3
InChIKey
UHLBYJCACQLXCC-UHFFFAOYSA-N
Compound name
4-bromobut-3-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

145.93674 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.94402 116.3
[M+Na]+ 168.92596 130.3
[M-H]- 144.92946 118.1
[M+NH4]+ 163.97056 138.6
[M+K]+ 184.89990 120.3
[M+H-H2O]+ 128.93400 111.8
[M+HCOO]- 190.93494 134.8
[M+CH3COO]- 204.95059 181.2
[M+Na-2H]- 166.91141 124.0
[M]+ 145.93619 128.0
[M]- 145.93729 128.0
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

patents stripe