CID 13746

Azinphosmethyl oxon

Structural Information

Molecular Formula

C₁₀H₁₂N₃O₄PS

SMILES

COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2N=N1

InChI

InChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

InChIKey

NYHRHBKYEVSBHJ-UHFFFAOYSA-N

Compound name

3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 15
Patents: 301.02863 Da
Monoisotopic Mass: 0.8
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]+	302.03591	161.8
[M+Na]+	324.01785	171.4
[M-H]-	300.02135	161.7
[M+NH4]+	319.06245	175.0
[M+K]+	339.99179	168.8
[M+H-H2O]+	284.02589	151.3
[M+HCOO]-	346.02683	181.8
[M+CH3COO]-	360.04248	200.0
[M+Na-2H]-	322.00330	165.6
[M]+	301.02808	169.5
[M]-	301.02918	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe