CID 45790831

Methyl 5-bromopyrimidine-2-carboxylate

Structural Information

Molecular Formula
C6H5BrN2O2
SMILES
COC(=O)C1=NC=C(C=N1)Br
InChI
InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
InChIKey
XILAKTMDKMVJQV-UHFFFAOYSA-N
Compound name
methyl 5-bromopyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

393
Patents

215.95345 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96073 131.3
[M+Na]+ 238.94267 144.0
[M-H]- 214.94617 135.5
[M+NH4]+ 233.98727 151.1
[M+K]+ 254.91661 134.4
[M+H-H2O]+ 198.95071 130.7
[M+HCOO]- 260.95165 151.6
[M+CH3COO]- 274.96730 182.7
[M+Na-2H]- 236.92812 140.6
[M]+ 215.95290 151.6
[M]- 215.95400 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe