CID 459947

Chembl417907

Structural Information

Molecular Formula
C22H18N8
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)C4=NC5=C(N4)C=C(C=C5)C(=N)N
InChI
InChI=1S/C22H18N8/c23-19(24)13-5-7-15-17(9-13)29-21(27-15)11-1-2-12(4-3-11)22-28-16-8-6-14(20(25)26)10-18(16)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
InChIKey
YJTYCIFUQGUZKO-UHFFFAOYSA-N
Compound name
2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

394.16544 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17272 185.7
[M+Na]+ 417.15466 194.4
[M-H]- 393.15816 192.0
[M+NH4]+ 412.19926 194.2
[M+K]+ 433.12860 185.2
[M+H-H2O]+ 377.16270 176.3
[M+HCOO]- 439.16364 205.8
[M+CH3COO]- 453.17929 194.2
[M+Na-2H]- 415.14011 190.0
[M]+ 394.16489 181.9
[M]- 394.16599 181.9
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

No patent data available for this compound.