CID 129073418

Oryzalin metabolite or-9

Structural Information

Molecular Formula

C₆H₁₀N₄O₂S

SMILES

C1=C(C=C(C(=C1N)N)N)S(=O)(=O)N

InChI

InChI=1S/C6H10N4O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,7-9H2,(H2,10,11,12)

InChIKey

BPVYVMFPVRJEPL-UHFFFAOYSA-N

Compound name

3,4,5-triaminobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 6
Patents: 202.05244 Da
Monoisotopic Mass: -1.6
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]+	203.059716	138.5
[M+Na]+	225.041658	146.9
[M-H]-	201.045164	141.0
[M+NH4]+	220.086263	156.0
[M+K]+	241.015598	142.9
[M+H-H2O]+	185.049700	132.0
[M+HCOO]-	247.050641	158.7
[M+CH3COO]-	261.066291	190.9
[M+Na-2H]-	223.027106	141.1
[M]+	202.05189142	134.1
[M]-	202.05298858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe