CID 456167

Chembl1233459

Structural Information

Molecular Formula
C21H18N6O
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C21H18N6O/c22-19(23)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)21-26-17-10-5-14(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKey
CYEDCBBFAKUDNG-UHFFFAOYSA-N
Compound name
2-[4-(4-carbamimidoylphenoxy)phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

370.1542 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16148 183.4
[M+Na]+ 393.14342 189.9
[M-H]- 369.14692 190.5
[M+NH4]+ 388.18802 192.8
[M+K]+ 409.11736 182.6
[M+H-H2O]+ 353.15146 173.3
[M+HCOO]- 415.15240 205.9
[M+CH3COO]- 429.16805 192.3
[M+Na-2H]- 391.12887 187.3
[M]+ 370.15365 178.9
[M]- 370.15475 178.9
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