CID 90151

23545-62-2

Structural Information

Molecular Formula
C7H14N2O3S2
SMILES
CC(C)(CSS(=O)(=O)O)NCCC#N
InChI
InChI=1S/C7H14N2O3S2/c1-7(2,9-5-3-4-8)6-13-14(10,11)12/h9H,3,5-6H2,1-2H3,(H,10,11,12)
InChIKey
DUDYCTFOKLFKCC-UHFFFAOYSA-N
Compound name
2-(2-cyanoethylamino)-2-methyl-1-sulfosulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.04459 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05187 161.3
[M+Na]+ 261.03381 168.7
[M-H]- 237.03731 161.3
[M+NH4]+ 256.07841 176.7
[M+K]+ 277.00775 167.0
[M+H-H2O]+ 221.04185 149.7
[M+HCOO]- 283.04279 168.3
[M+CH3COO]- 297.05844 198.9
[M+Na-2H]- 259.01926 163.2
[M]+ 238.04404 159.2
[M]- 238.04514 159.2
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.