CID 70087

Dimethyl bromomalonate

Structural Information

Molecular Formula
C5H7BrO4
SMILES
COC(=O)C(C(=O)OC)Br
InChI
InChI=1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
InChIKey
NEMOJKROKMMQBQ-UHFFFAOYSA-N
Compound name
dimethyl 2-bromopropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

375
Patents

209.95277 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.96005 133.4
[M+Na]+ 232.94199 144.2
[M-H]- 208.94549 136.7
[M+NH4]+ 227.98659 155.5
[M+K]+ 248.91593 136.2
[M+H-H2O]+ 192.95003 133.9
[M+HCOO]- 254.95097 153.4
[M+CH3COO]- 268.96662 182.2
[M+Na-2H]- 230.92744 138.5
[M]+ 209.95222 154.6
[M]- 209.95332 154.6
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