CID 3010936

Bis(4-carbamimidoylphenyl) benzene-1,4-dicarboxylate

Structural Information

Molecular Formula
C22H18N4O4
SMILES
C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)C(=N)N)C(=O)OC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C22H18N4O4/c23-19(24)13-5-9-17(10-6-13)29-21(27)15-1-2-16(4-3-15)22(28)30-18-11-7-14(8-12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)
InChIKey
CTQZULQMEBBXGY-UHFFFAOYSA-N
Compound name
bis(4-carbamimidoylphenyl) benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

402.1328 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14008 194.5
[M+Na]+ 425.12202 197.4
[M-H]- 401.12552 203.1
[M+NH4]+ 420.16662 202.2
[M+K]+ 441.09596 194.1
[M+H-H2O]+ 385.13006 184.0
[M+HCOO]- 447.13100 217.6
[M+CH3COO]- 461.14665 233.5
[M+Na-2H]- 423.10747 194.2
[M]+ 402.13225 190.4
[M]- 402.13335 190.4
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

No patent data available for this compound.