CID 11095178

Ethyl 3-bromopropiolate

Structural Information

Molecular Formula
C5H5BrO2
SMILES
CCOC(=O)C#CBr
InChI
InChI=1S/C5H5BrO2/c1-2-8-5(7)3-4-6/h2H2,1H3
InChIKey
DCZXXLMBYWALCP-UHFFFAOYSA-N
Compound name
ethyl 3-bromoprop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

175.9473 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.95458 122.6
[M+Na]+ 198.93652 136.2
[M-H]- 174.94002 124.2
[M+NH4]+ 193.98112 143.9
[M+K]+ 214.91046 126.4
[M+H-H2O]+ 158.94456 117.6
[M+HCOO]- 220.94550 141.0
[M+CH3COO]- 234.96115 184.8
[M+Na-2H]- 196.92197 129.8
[M]+ 175.94675 135.7
[M]- 175.94785 135.7
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