CID 53412943

1190317-45-3

Structural Information

Molecular Formula
C8H4BrN3
SMILES
C1=CNC2=NC(=C(C=C21)Br)C#N
InChI
InChI=1S/C8H4BrN3/c9-6-3-5-1-2-11-8(5)12-7(6)4-10/h1-3H,(H,11,12)
InChIKey
KSUFULNLPSLSMF-UHFFFAOYSA-N
Compound name
5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.95886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.96614 135.9
[M+Na]+ 243.94808 152.0
[M-H]- 219.95158 137.8
[M+NH4]+ 238.99268 155.3
[M+K]+ 259.92202 138.7
[M+H-H2O]+ 203.95612 128.4
[M+HCOO]- 265.95706 155.0
[M+CH3COO]- 279.97271 149.7
[M+Na-2H]- 241.93353 144.3
[M]+ 220.95831 147.9
[M]- 220.95941 147.9
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