CID 70700590

1173721-45-3

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
CN1C2=C(C=C(C=N2)Br)C(=O)C1=O
InChI
InChI=1S/C8H5BrN2O2/c1-11-7-5(6(12)8(11)13)2-4(9)3-10-7/h2-3H,1H3
InChIKey
AJQKBOXVCYDTSS-UHFFFAOYSA-N
Compound name
5-bromo-1-methylpyrrolo[2,3-b]pyridine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.95345 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.96073 139.6
[M+Na]+ 262.94267 154.8
[M-H]- 238.94617 145.3
[M+NH4]+ 257.98727 161.8
[M+K]+ 278.91661 143.9
[M+H-H2O]+ 222.95071 139.8
[M+HCOO]- 284.95165 159.6
[M+CH3COO]- 298.96730 188.5
[M+Na-2H]- 260.92812 146.2
[M]+ 239.95290 159.8
[M]- 239.95400 159.8
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