CID 3024661

96804-17-0

Structural Information

Molecular Formula

C₇H₁₅N₃O₂S

SMILES

CNC(=S)N(CCC(=O)O)N(C)C

InChI

InChI=1S/C7H15N3O2S/c1-8-7(13)10(9(2)3)5-4-6(11)12/h4-5H2,1-3H3,(H,8,13)(H,11,12)

InChIKey

UXWYQZYEQFRJTP-UHFFFAOYSA-N

Compound name

3-[dimethylamino(methylcarbamothioyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.0885 Da
Monoisotopic Mass: -2.4
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]+	206.09578	147.2
[M+Na]+	228.07772	151.1
[M-H]-	204.08122	148.6
[M+NH4]+	223.12232	165.9
[M+K]+	244.05166	151.7
[M+H-H2O]+	188.08576	140.2
[M+HCOO]-	250.08670	166.0
[M+CH3COO]-	264.10235	195.7
[M+Na-2H]-	226.06317	147.0
[M]+	205.08795	148.8
[M]-	205.08905	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe