CID 147926

125901-98-6

Structural Information

Molecular Formula
C19H22N6O6
SMILES
C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])OCCCCCOC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-]
InChI
InChI=1S/C19H22N6O6/c20-18(21)12-4-6-16(14(10-12)24(26)27)30-8-2-1-3-9-31-17-7-5-13(19(22)23)11-15(17)25(28)29/h4-7,10-11H,1-3,8-9H2,(H3,20,21)(H3,22,23)
InChIKey
QGYJOIDDJBUEBL-UHFFFAOYSA-N
Compound name
4-[5-(4-carbamimidoyl-2-nitrophenoxy)pentoxy]-3-nitrobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

430.1601 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16738 193.2
[M+Na]+ 453.14932 192.7
[M-H]- 429.15282 197.7
[M+NH4]+ 448.19392 228.5
[M+K]+ 469.12326 181.9
[M+H-H2O]+ 413.15736 191.3
[M+HCOO]- 475.15830 237.7
[M+CH3COO]- 489.17395 226.3
[M+Na-2H]- 451.13477 197.3
[M]+ 430.15955 187.4
[M]- 430.16065 187.4
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.