CID 139594459

Oryzalin metabolite or-4

Structural Information

Molecular Formula
C12H20N4O4S
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)N
InChI
InChI=1S/C12H20N4O4S/c1-3-5-15(6-4-2)12-10(13)7-9(21(14,19)20)8-11(12)16(17)18/h7-8H,3-6,13H2,1-2H3,(H2,14,19,20)
InChIKey
BYVXMVKJRLXXIB-UHFFFAOYSA-N
Compound name
3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

316.1205 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12778 167.3
[M+Na]+ 339.10972 174.9
[M+NH4]+ 334.15432 172.3
[M+K]+ 355.08366 172.8
[M-H]- 315.11322 169.5
[M+Na-2H]- 337.09517 170.1
[M]+ 316.11995 168.9
[M]- 316.12105 168.9
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.