CID 414103

Chembl9391

Structural Information

Molecular Formula
C22H20N6O2
SMILES
C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=N)N)C(=O)NC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C22H20N6O2/c23-19(24)13-4-8-17(9-5-13)27-21(29)15-2-1-3-16(12-15)22(30)28-18-10-6-14(7-11-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
InChIKey
WJNRZBYMLSZXDJ-UHFFFAOYSA-N
Compound name
1-N,3-N-bis(4-carbamimidoylphenyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

400.16476 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17204 194.1
[M+Na]+ 423.15398 195.9
[M-H]- 399.15748 202.6
[M+NH4]+ 418.19858 201.5
[M+K]+ 439.12792 191.8
[M+H-H2O]+ 383.16202 183.5
[M+HCOO]- 445.16296 218.8
[M+CH3COO]- 459.17861 239.9
[M+Na-2H]- 421.13943 195.0
[M]+ 400.16421 186.3
[M]- 400.16531 186.3
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.