CID 2281

Bis(5-amidino-2-benzimidazolyl)methanone

Structural Information

Molecular Formula
C17H14N8O
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
VVVXDHROXQUONB-UHFFFAOYSA-N
Compound name
2-(6-carbamimidoyl-1H-benzimidazole-2-carbonyl)-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

346.12906 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13634 174.4
[M+Na]+ 369.11828 182.8
[M-H]- 345.12178 177.5
[M+NH4]+ 364.16288 184.9
[M+K]+ 385.09222 175.9
[M+H-H2O]+ 329.12632 165.9
[M+HCOO]- 391.12726 194.3
[M+CH3COO]- 405.14291 183.5
[M+Na-2H]- 367.10373 178.2
[M]+ 346.12851 170.6
[M]- 346.12961 170.6
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