CID 87838

68901-20-2

Structural Information

Molecular Formula

C₆H₁₃NO₃S₃

SMILES

CN(C)C(=S)SCCCS(=O)(=O)O

InChI

InChI=1S/C6H13NO3S3/c1-7(2)6(11)12-4-3-5-13(8,9)10/h3-5H2,1-2H3,(H,8,9,10)

InChIKey

WRBSVISDQAINGQ-UHFFFAOYSA-N

Compound name

3-(dimethylcarbamothioylsulfanyl)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1062
Patents: 243.00575 Da
Monoisotopic Mass: 0.5
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]+	244.01303	151.4
[M+Na]+	265.99497	156.7
[M-H]-	241.99847	150.0
[M+NH4]+	261.03957	167.9
[M+K]+	281.96891	151.6
[M+H-H2O]+	226.00301	145.1
[M+HCOO]-	288.00395	155.5
[M+CH3COO]-	302.01960	190.3
[M+Na-2H]-	263.98042	150.7
[M]+	243.00520	153.3
[M]-	243.00630	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe