CID 107604

Methyl 4-bromobutyrate

Structural Information

Molecular Formula
C5H9BrO2
SMILES
COC(=O)CCCBr
InChI
InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKey
QAWFLJGZSZIZHO-UHFFFAOYSA-N
Compound name
methyl 4-bromobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3444
Patents

179.97859 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 129.6
[M+Na]+ 202.96781 140.8
[M-H]- 178.97131 132.9
[M+NH4]+ 198.01241 153.2
[M+K]+ 218.94175 131.7
[M+H-H2O]+ 162.97585 130.5
[M+HCOO]- 224.97679 150.9
[M+CH3COO]- 238.99244 178.3
[M+Na-2H]- 200.95326 137.1
[M]+ 179.97804 150.2
[M]- 179.97914 150.2
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