CID 145867077

2361706-94-5

Structural Information

Molecular Formula
C8H5BrN2O3
SMILES
C1=C2C=C(NC(=O)N2C=C1Br)C(=O)O
InChI
InChI=1S/C8H5BrN2O3/c9-4-1-5-2-6(7(12)13)10-8(14)11(5)3-4/h1-3H,(H,10,14)(H,12,13)
InChIKey
PJWWICIJFOWYAP-UHFFFAOYSA-N
Compound name
6-bromo-1-oxo-2H-pyrrolo[1,2-c]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.94835 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.95563 141.6
[M+Na]+ 278.93757 156.3
[M-H]- 254.94107 145.2
[M+NH4]+ 273.98217 161.6
[M+K]+ 294.91151 144.4
[M+H-H2O]+ 238.94561 141.8
[M+HCOO]- 300.94655 160.7
[M+CH3COO]- 314.96220 185.1
[M+Na-2H]- 276.92302 148.7
[M]+ 255.94780 161.4
[M]- 255.94890 161.4
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

No patent data available for this compound.