CID 111918

1-propanesulfonic acid, 3-[(2-cyanoethyl)thio]-

Structural Information

Molecular Formula
C6H11NO3S2
SMILES
C(CSCCC#N)CS(=O)(=O)O
InChI
InChI=1S/C6H11NO3S2/c7-3-1-4-11-5-2-6-12(8,9)10/h1-2,4-6H2,(H,8,9,10)
InChIKey
GOXFWRFDYIWNJD-UHFFFAOYSA-N
Compound name
3-(2-cyanoethylsulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.01804 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02532 136.1
[M+Na]+ 232.00726 143.5
[M+NH4]+ 227.05186 139.5
[M+K]+ 247.98120 134.0
[M-H]- 208.01076 127.2
[M+Na-2H]- 229.99271 135.5
[M]+ 209.01749 134.4
[M]- 209.01859 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.