CID 5478774

Chembl145735

Structural Information

Molecular Formula
C18H16N8
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)/C=C/C3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C18H16N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-8H,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)/b6-5+
InChIKey
DFFCDIMSXJYMTB-AATRIKPKSA-N
Compound name
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

157
Patents

344.14978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15706 175.8
[M+Na]+ 367.13900 184.7
[M-H]- 343.14250 178.7
[M+NH4]+ 362.18360 186.7
[M+K]+ 383.11294 176.1
[M+H-H2O]+ 327.14704 167.0
[M+HCOO]- 389.14798 196.4
[M+CH3COO]- 403.16363 184.8
[M+Na-2H]- 365.12445 180.1
[M]+ 344.14923 171.6
[M]- 344.15033 171.6
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