CID 70237

Ethanethiol, 2-isopropylamino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C5H13NO3S2
SMILES
CC(C)NCCSS(=O)(=O)O
InChI
InChI=1S/C5H13NO3S2/c1-5(2)6-3-4-10-11(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKey
HDIYFZDHQUQHER-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylethylamino)propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.03369 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04097 140.3
[M+Na]+ 222.02291 146.3
[M-H]- 198.02641 138.7
[M+NH4]+ 217.06751 158.6
[M+K]+ 237.99685 143.0
[M+H-H2O]+ 182.03095 134.9
[M+HCOO]- 244.03189 150.6
[M+CH3COO]- 258.04754 180.6
[M+Na-2H]- 220.00836 141.6
[M]+ 199.03314 142.6
[M]- 199.03424 142.6
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.