CID 177801236

3017242-56-4

Structural Information

Molecular Formula

C₇H₉N₃O₄S

SMILES

CS(=O)(=O)C1=NC(=C2C(=N1)OCCO2)N

InChI

InChI=1S/C7H9N3O4S/c1-15(11,12)7-9-5(8)4-6(10-7)14-3-2-13-4/h2-3H2,1H3,(H2,8,9,10)

InChIKey

IHROUYROIDHVSA-UHFFFAOYSA-N

Compound name

2-methylsulfonyl-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.03137 Da
Monoisotopic Mass: -0.5
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]+	232.038646	145.4
[M+Na]+	254.020588	155.0
[M-H]-	230.024094	148.5
[M+NH4]+	249.065193	159.1
[M+K]+	269.994528	154.6
[M+H-H2O]+	214.028630	138.6
[M+HCOO]-	276.029571	158.3
[M+CH3COO]-	290.045221	187.0
[M+Na-2H]-	252.006036	153.3
[M]+	231.03082142	147.7
[M]-	231.03191858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.