CID 108018

N-chlorotaurine

Structural Information

Molecular Formula
C2H6ClNO3S
SMILES
C(CS(=O)(=O)O)NCl
InChI
InChI=1S/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)
InChIKey
NMMHHSLZJLPMEG-UHFFFAOYSA-N
Compound name
2-(chloroamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

236
References

726
Patents

158.9757 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.98298 125.4
[M+Na]+ 181.96492 134.1
[M-H]- 157.96842 125.1
[M+NH4]+ 177.00952 146.5
[M+K]+ 197.93886 131.1
[M+H-H2O]+ 141.97296 122.3
[M+HCOO]- 203.97390 139.4
[M+CH3COO]- 217.98955 169.6
[M+Na-2H]- 179.95037 131.0
[M]+ 158.97515 128.4
[M]- 158.97625 128.4
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