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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.