CID 824226

Ro 90-7501

Structural Information

Molecular Formula
C20H16N6
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N
InChI
InChI=1S/C20H16N6/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-17(15)25-19)20-24-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)
InChIKey
PAGZCEHLFCJSPV-UHFFFAOYSA-N
Compound name
2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

31
Patents

340.14365 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15093 175.8
[M+Na]+ 363.13287 187.6
[M-H]- 339.13637 181.7
[M+NH4]+ 358.17747 187.5
[M+K]+ 379.10681 177.7
[M+H-H2O]+ 323.14091 166.4
[M+HCOO]- 385.14185 196.0
[M+CH3COO]- 399.15750 186.2
[M+Na-2H]- 361.11832 180.5
[M]+ 340.14310 174.5
[M]- 340.14420 174.5
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