CID 59568581

3-bromo-6-methyl-5h,6h,7h-pyrrolo[3,4-b]pyridin-7-one

Structural Information

Molecular Formula
C8H7BrN2O
SMILES
CN1CC2=C(C1=O)N=CC(=C2)Br
InChI
InChI=1S/C8H7BrN2O/c1-11-4-5-2-6(9)3-10-7(5)8(11)12/h2-3H,4H2,1H3
InChIKey
BIAJIZVBOQVDTC-UHFFFAOYSA-N
Compound name
3-bromo-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

225.97418 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.98146 138.9
[M+Na]+ 248.96340 153.3
[M-H]- 224.96690 144.4
[M+NH4]+ 244.00800 161.6
[M+K]+ 264.93734 142.5
[M+H-H2O]+ 208.97144 139.0
[M+HCOO]- 270.97238 158.7
[M+CH3COO]- 284.98803 186.3
[M+Na-2H]- 246.94885 146.1
[M]+ 225.97363 158.2
[M]- 225.97473 158.2
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