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
4
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]+ 317.127776 166.8
[M+Na]+ 339.109718 171.5
[M-H]- 315.113224 170.6
[M+NH4]+ 334.154323 180.0
[M+K]+ 355.083658 164.6
[M+H-H2O]+ 299.117760 163.5
[M+HCOO]- 361.118701 187.0
[M+CH3COO]- 375.134351 208.2
[M+Na-2H]- 337.095166 170.3
[M]+ 316.11995142 166.6
[M]- 316.12104858 166.6
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.