CID 3014360

5353-48-0

Structural Information

Molecular Formula

C₇H₁₅NO₃S₃

SMILES

CCN(CC)C(=S)SCCS(=O)(=O)O

InChI

InChI=1S/C7H15NO3S3/c1-3-8(4-2)7(12)13-5-6-14(9,10)11/h3-6H2,1-2H3,(H,9,10,11)

InChIKey

XGEYWPMONHFRSV-UHFFFAOYSA-N

Compound name

2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.0214 Da
Monoisotopic Mass: 0.9
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]+	258.028676	155.4
[M+Na]+	280.010618	160.2
[M-H]-	256.014124	153.8
[M+NH4]+	275.055223	171.4
[M+K]+	295.984558	154.9
[M+H-H2O]+	240.018660	148.8
[M+HCOO]-	302.019601	159.2
[M+CH3COO]-	316.035251	193.1
[M+Na-2H]-	277.996066	154.3
[M]+	257.02085142	157.6
[M]-	257.02194858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.