CID 2740801

Ns00018192

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₂S

SMILES

CCSC1=NC=C(C=C1)C(=NOC(=O)C(C)(C)C)N

InChI

InChI=1S/C13H19N3O2S/c1-5-19-10-7-6-9(8-15-10)11(14)16-18-12(17)13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16)

InChIKey

XHKHJJOFSYNUMA-UHFFFAOYSA-N

Compound name

[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 281.1198 Da
Monoisotopic Mass: 2.7
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]+	282.127076	166.6
[M+Na]+	304.109018	172.3
[M-H]-	280.112524	169.5
[M+NH4]+	299.153623	181.6
[M+K]+	320.082958	169.8
[M+H-H2O]+	264.117060	158.8
[M+HCOO]-	326.118001	183.3
[M+CH3COO]-	340.133651	205.0
[M+Na-2H]-	302.094466	167.8
[M]+	281.11925142	169.6
[M]-	281.12034858	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.