CID 89470

Methyl 3-bromobutanoate

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(CC(=O)OC)Br
InChI
InChI=1S/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
InChIKey
WJYBMWHJTZBYSO-UHFFFAOYSA-N
Compound name
methyl 3-bromobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

179.97859 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 128.9
[M+Na]+ 202.96781 130.0
[M+NH4]+ 198.01241 133.1
[M+K]+ 218.94175 131.7
[M-H]- 178.97131 126.7
[M+Na-2H]- 200.95326 129.7
[M]+ 179.97804 127.0
[M]- 179.97914 127.0
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