CID 170668

42530-03-0

Structural Information

Molecular Formula
C6H5BrN4
SMILES
C1=C(C(=C(N=C1N)Br)C#N)N
InChI
InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,(H4,9,10,11)
InChIKey
NKXPRYBNUGINBZ-UHFFFAOYSA-N
Compound name
4,6-diamino-2-bromopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

93
Patents

211.96976 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.977036 133.0
[M+Na]+ 234.958978 146.6
[M-H]- 210.962484 135.8
[M+NH4]+ 230.003583 150.9
[M+K]+ 250.932918 135.1
[M+H-H2O]+ 194.967020 124.7
[M+HCOO]- 256.967961 153.6
[M+CH3COO]- 270.983611 199.5
[M+Na-2H]- 232.944426 139.4
[M]+ 211.96921142 141.7
[M]- 211.97030858 141.7
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