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

literature stripe

Patent stripe

patents stripe