CID 3070478

86503-32-4

Structural Information

Molecular Formula

C₁₀H₁₇N₃O₃S

SMILES

CN(C)CCCN1C(=O)C(NC1=S)CC(=O)O

InChI

InChI=1S/C10H17N3O3S/c1-12(2)4-3-5-13-9(16)7(6-8(14)15)11-10(13)17/h7H,3-6H2,1-2H3,(H,11,17)(H,14,15)

InChIKey

FBTGZTQGIDSXSC-UHFFFAOYSA-N

Compound name

2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.09906 Da
Monoisotopic Mass: -2.6
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]+	260.106336	159.1
[M+Na]+	282.088278	165.5
[M-H]-	258.091784	158.7
[M+NH4]+	277.132883	174.7
[M+K]+	298.062218	162.6
[M+H-H2O]+	242.096320	152.5
[M+HCOO]-	304.097261	171.9
[M+CH3COO]-	318.112911	195.5
[M+Na-2H]-	280.073726	155.3
[M]+	259.09851142	160.0
[M]-	259.09960858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.