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 149.5
[M+Na]+ 232.00726 158.4
[M-H]- 208.01076 150.0
[M+NH4]+ 227.05186 166.6
[M+K]+ 247.98120 156.4
[M+H-H2O]+ 192.01530 138.4
[M+HCOO]- 254.01624 157.6
[M+CH3COO]- 268.03189 191.5
[M+Na-2H]- 229.99271 150.9
[M]+ 209.01749 148.8
[M]- 209.01859 148.8
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.