CID 139598311

Dtxsid001028596

Structural Information

Molecular Formula

C₁₁H₂₀N₄O₃S

SMILES

CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)N)C

InChI

InChI=1S/C11H20N4O3S/c1-5-6-7-9-8(2)13-11(12)14-10(9)18-19(16,17)15(3)4/h5-7H2,1-4H3,(H2,12,13,14)

InChIKey

ZZCAVGOHSIWLLC-UHFFFAOYSA-N

Compound name

(2-amino-5-butyl-6-methylpyrimidin-4-yl) N,N-dimethylsulfamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 288.1256 Da
Monoisotopic Mass: 1.7
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]+	289.132876	165.1
[M+Na]+	311.114818	173.3
[M-H]-	287.118324	167.5
[M+NH4]+	306.159423	178.9
[M+K]+	327.088758	171.0
[M+H-H2O]+	271.122860	157.1
[M+HCOO]-	333.123801	182.3
[M+CH3COO]-	347.139451	207.7
[M+Na-2H]-	309.100266	167.2
[M]+	288.12505142	170.9
[M]-	288.12614858	170.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.