CID 25843

Aminosumithion

Structural Information

Molecular Formula

C₉H₁₄NO₃PS

SMILES

CC1=C(C=CC(=C1)OP(=S)(OC)OC)N

InChI

InChI=1S/C9H14NO3PS/c1-7-6-8(4-5-9(7)10)13-14(15,11-2)12-3/h4-6H,10H2,1-3H3

InChIKey

MBJWTIDJKMSHDR-UHFFFAOYSA-N

Compound name

4-dimethoxyphosphinothioyloxy-2-methylaniline

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 4
Patents: 247.0432 Da
Monoisotopic Mass: 2.9
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]+	248.05048	151.3
[M+Na]+	270.03242	159.2
[M-H]-	246.03592	153.8
[M+NH4]+	265.07702	169.5
[M+K]+	286.00636	157.1
[M+H-H2O]+	230.04046	142.7
[M+HCOO]-	292.04140	175.5
[M+CH3COO]-	306.05705	194.3
[M+Na-2H]-	268.01787	151.6
[M]+	247.04265	156.4
[M]-	247.04375	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe