CID 230405

Methyl 2,3-dibromobutanoate

Structural Information

Molecular Formula
C5H8Br2O2
SMILES
CC(C(C(=O)OC)Br)Br
InChI
InChI=1S/C5H8Br2O2/c1-3(6)4(7)5(8)9-2/h3-4H,1-2H3
InChIKey
HABGKCAIPKECQJ-UHFFFAOYSA-N
Compound name
methyl 2,3-dibromobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

257.8891 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.89638 135.5
[M+Na]+ 280.87832 145.6
[M-H]- 256.88182 139.7
[M+NH4]+ 275.92292 155.7
[M+K]+ 296.85226 131.4
[M+H-H2O]+ 240.88636 143.4
[M+HCOO]- 302.88730 149.9
[M+CH3COO]- 316.90295 198.3
[M+Na-2H]- 278.86377 140.6
[M]+ 257.88855 169.7
[M]- 257.88965 169.7
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