CID 147930

125880-83-3

Structural Information

Molecular Formula
C17H20N8O4
SMILES
C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])NCCCNC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-]
InChI
InChI=1S/C17H20N8O4/c18-16(19)10-2-4-12(14(8-10)24(26)27)22-6-1-7-23-13-5-3-11(17(20)21)9-15(13)25(28)29/h2-5,8-9,22-23H,1,6-7H2,(H3,18,19)(H3,20,21)
InChIKey
ZMDDUDRQHBLMAP-UHFFFAOYSA-N
Compound name
4-[3-(4-carbamimidoyl-2-nitroanilino)propylamino]-3-nitrobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

400.16074 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16802 179.5
[M+Na]+ 423.14996 178.8
[M-H]- 399.15346 184.3
[M+NH4]+ 418.19456 185.1
[M+K]+ 439.12390 167.8
[M+H-H2O]+ 383.15800 177.6
[M+HCOO]- 445.15894 206.0
[M+CH3COO]- 459.17459 226.2
[M+Na-2H]- 421.13541 185.5
[M]+ 400.16019 169.5
[M]- 400.16129 169.5
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.