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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.096506	167.8
[M+Na]+	335.078448	177.3
[M-H]-	311.081954	170.7
[M+NH4]+	330.123053	182.3
[M+K]+	351.052388	168.9
[M+H-H2O]+	295.086490	165.5
[M+HCOO]-	357.087431	185.9
[M+CH3COO]-	371.103081	199.3
[M+Na-2H]-	333.063896	173.8
[M]+	312.08868142	171.4
[M]-	312.08977858	171.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.