CID 139597133

Ns00000907

Structural Information

Molecular Formula

C₅H₁₃N₃O₂S

SMILES

CNC(C[N+](=O)[O-])NCCS

InChI

InChI=1S/C5H13N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h5-7,11H,2-4H2,1H3

InChIKey

SPCAMUHZAISWDN-UHFFFAOYSA-N

Compound name

2-[[1-(methylamino)-2-nitroethyl]amino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 179.07285 Da
Monoisotopic Mass: -0.4
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]+	180.080126	134.3
[M+Na]+	202.062068	138.6
[M-H]-	178.065574	134.3
[M+NH4]+	197.106673	153.1
[M+K]+	218.036008	133.6
[M+H-H2O]+	162.070110	132.6
[M+HCOO]-	224.071051	154.8
[M+CH3COO]-	238.086701	179.4
[M+Na-2H]-	200.047516	139.0
[M]+	179.07230142	133.1
[M]-	179.07339858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe