CID 1488390

2-(6-chloropyridin-3-yl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C12H8ClN3
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CN=C(C=C3)Cl
InChI
InChI=1S/C12H8ClN3/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16)
InChIKey
YCANYPPCSFCTEN-UHFFFAOYSA-N
Compound name
2-(6-chloropyridin-3-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

28
Patents

229.04068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04796 146.8
[M+Na]+ 252.02990 159.0
[M-H]- 228.03340 149.7
[M+NH4]+ 247.07450 163.8
[M+K]+ 268.00384 151.6
[M+H-H2O]+ 212.03794 138.3
[M+HCOO]- 274.03888 163.5
[M+CH3COO]- 288.05453 159.6
[M+Na-2H]- 250.01535 154.6
[M]+ 229.04013 148.6
[M]- 229.04123 148.6
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