CID 485801

Schembl2077857

Structural Information

Molecular Formula
C21H17N9
SMILES
C1=CC(=NC(=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)C4=NC5=C(N4)C=C(C=C5)C(=N)N
InChI
InChI=1S/C21H17N9/c22-18(23)10-4-6-12-16(8-10)29-20(27-12)14-2-1-3-15(26-14)21-28-13-7-5-11(19(24)25)9-17(13)30-21/h1-9H,(H3,22,23)(H3,24,25)(H,27,29)(H,28,30)
InChIKey
LRRKUDHHYBCQKO-UHFFFAOYSA-N
Compound name
2-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridin-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

395.1607 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.16798 185.2
[M+Na]+ 418.14992 194.4
[M-H]- 394.15342 190.6
[M+NH4]+ 413.19452 192.5
[M+K]+ 434.12386 185.1
[M+H-H2O]+ 378.15796 175.5
[M+HCOO]- 440.15890 204.4
[M+CH3COO]- 454.17455 193.5
[M+Na-2H]- 416.13537 190.2
[M]+ 395.16015 181.7
[M]- 395.16125 181.7
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