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]+ 317.12778 166.8
[M+Na]+ 339.10972 171.5
[M-H]- 315.11322 170.6
[M+NH4]+ 334.15432 180.0
[M+K]+ 355.08366 164.6
[M+H-H2O]+ 299.11776 163.5
[M+HCOO]- 361.11870 187.0
[M+CH3COO]- 375.13435 208.2
[M+Na-2H]- 337.09517 170.3
[M]+ 316.11995 166.6
[M]- 316.12105 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.