CID 416313

Nsc77879

Structural Information

Molecular Formula
C22H21N7O2
SMILES
C1=CC(=CC=C1C(=N)N)NC(=O)C2=CC(=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=N)N)N
InChI
InChI=1S/C22H21N7O2/c23-18-11-14(21(30)28-15-6-1-12(2-7-15)19(24)25)5-10-17(18)22(31)29-16-8-3-13(4-9-16)20(26)27/h1-11H,23H2,(H3,24,25)(H3,26,27)(H,28,30)(H,29,31)
InChIKey
YCLRDIWATONCSX-UHFFFAOYSA-N
Compound name
2-amino-1-N,4-N-bis(4-carbamimidoylphenyl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.17566 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18294 197.9
[M+Na]+ 438.16488 199.8
[M-H]- 414.16838 206.4
[M+NH4]+ 433.20948 204.5
[M+K]+ 454.13882 196.2
[M+H-H2O]+ 398.17292 187.2
[M+HCOO]- 460.17386 222.8
[M+CH3COO]- 474.18951 246.5
[M+Na-2H]- 436.15033 197.7
[M]+ 415.17511 189.1
[M]- 415.17621 189.1
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.