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]+ 545.12312 239.2
[M+Na]+ 567.10506 250.9
[M-H]- 543.10856 250.5
[M+NH4]+ 562.14966 244.0
[M+K]+ 583.07900 240.9
[M+H-H2O]+ 527.11310 203.4
[M+HCOO]- 589.11404 254.8
[M+CH3COO]- 603.12969 246.8
[M+Na-2H]- 565.09051 266.4
[M]+ 544.11529 223.8
[M]- 544.11639 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.