CID 118988925

Oryzalin metabolite or-13

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
CCCN1C(=NC2=C1C(=CC(=C2)S(=O)(=O)N)[N+](=O)[O-])CC
InChI
InChI=1S/C12H16N4O4S/c1-3-5-15-11(4-2)14-9-6-8(21(13,19)20)7-10(12(9)15)16(17)18/h6-7H,3-5H2,1-2H3,(H2,13,19,20)
InChIKey
OWBSCBYPKQNYOU-UHFFFAOYSA-N
Compound name
2-ethyl-7-nitro-1-propylbenzimidazole-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

312.08923 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09651 167.8
[M+Na]+ 335.07845 177.3
[M-H]- 311.08195 170.7
[M+NH4]+ 330.12305 182.3
[M+K]+ 351.05239 168.9
[M+H-H2O]+ 295.08649 165.5
[M+HCOO]- 357.08743 185.9
[M+CH3COO]- 371.10308 199.3
[M+Na-2H]- 333.06390 173.8
[M]+ 312.08868 171.4
[M]- 312.08978 171.4
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.