CID 21126759

Ns00058625

Structural Information

Molecular Formula

C₅H₁₁NO₂S₂

SMILES

CC(N(C(C)O)C(=S)S)O

InChI

InChI=1S/C5H11NO2S2/c1-3(7)6(4(2)8)5(9)10/h3-4,7-8H,1-2H3,(H,9,10)

InChIKey

GLQIXYNNTCBSPF-UHFFFAOYSA-N

Compound name

bis(1-hydroxyethyl)carbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 181.02312 Da
Monoisotopic Mass: 0.6
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]+	182.030396	136.4
[M+Na]+	204.012338	141.2
[M-H]-	180.015844	134.9
[M+NH4]+	199.056943	155.3
[M+K]+	219.986278	139.4
[M+H-H2O]+	164.020380	130.9
[M+HCOO]-	226.021321	144.5
[M+CH3COO]-	240.036971	181.1
[M+Na-2H]-	201.997786	133.8
[M]+	181.02257142	136.7
[M]-	181.02366858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe