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

literature stripe

Patent stripe

patents stripe