CID 6858023

Thiotaurine

Structural Information

Molecular Formula
C2H7NO2S2
SMILES
C(CS(=O)(=S)O)N
InChI
InChI=1S/C2H7NO2S2/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey
SHWIJIJNPFXOFS-UHFFFAOYSA-N
Compound name
2-hydroxysulfonothioylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

3001
Patents

140.99182 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.99910 124.5
[M+Na]+ 163.98104 132.3
[M-H]- 139.98454 123.0
[M+NH4]+ 159.02564 145.0
[M+K]+ 179.95498 128.5
[M+H-H2O]+ 123.98908 119.8
[M+HCOO]- 185.99002 135.9
[M+CH3COO]- 200.00567 168.2
[M+Na-2H]- 161.96649 126.8
[M]+ 140.99127 123.9
[M]- 140.99237 123.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe