CID 139594158

Oryzalin metabolite un-1

Structural Information

Molecular Formula
C18H24N8O8S2
SMILES
CCCNC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)N=NC2=C(C(=CC(=C2)S(=O)(=O)N)[N+](=O)[O-])NCCC
InChI
InChI=1S/C18H24N8O8S2/c1-3-5-21-17-13(7-11(35(19,31)32)9-15(17)25(27)28)23-24-14-8-12(36(20,33)34)10-16(26(29)30)18(14)22-6-4-2/h7-10,21-22H,3-6H2,1-2H3,(H2,19,31,32)(H2,20,33,34)
InChIKey
AHUUUZLVKDPUBC-UHFFFAOYSA-N
Compound name
3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

544.11584 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.123116 239.2
[M+Na]+ 567.105058 250.9
[M-H]- 543.108564 250.5
[M+NH4]+ 562.149663 244.0
[M+K]+ 583.078998 240.9
[M+H-H2O]+ 527.113100 203.4
[M+HCOO]- 589.114041 254.8
[M+CH3COO]- 603.129691 246.8
[M+Na-2H]- 565.090506 266.4
[M]+ 544.11529142 223.8
[M]- 544.11638858 223.8
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.