CID 18763

Isosumithion

Structural Information

Molecular Formula

C₉H₁₂NO₅PS

SMILES

CC1=C(C=CC(=C1)OP(=O)(OC)SC)[N+](=O)[O-]

InChI

InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(13,14-2)17-3/h4-6H,1-3H3

InChIKey

OVDMPFAESMMFPC-UHFFFAOYSA-N

Compound name

4-[methoxy(methylsulfanyl)phosphoryl]oxy-2-methyl-1-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 277.0174 Da
Monoisotopic Mass: 2.1
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]+	278.02468	153.9
[M+Na]+	300.00662	161.0
[M-H]-	276.01012	157.2
[M+NH4]+	295.05122	170.4
[M+K]+	315.98056	155.6
[M+H-H2O]+	260.01466	149.9
[M+HCOO]-	322.01560	179.0
[M+CH3COO]-	336.03125	191.0
[M+Na-2H]-	297.99207	158.1
[M]+	277.01685	159.0
[M]-	277.01795	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe