CID 1123

Taurine

Structural Information

Molecular Formula
C2H7NO3S
SMILES
C(CS(=O)(=O)O)N
InChI
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey
XOAAWQZATWQOTB-UHFFFAOYSA-N
Compound name
2-aminoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

12741
References

57883
Patents

125.01466 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.02194 122.6
[M+Na]+ 148.00388 130.4
[M+NH4]+ 143.04848 129.3
[M+K]+ 163.97782 125.9
[M-H]- 124.00738 120.3
[M+Na-2H]- 145.98933 124.5
[M]+ 125.01411 123.1
[M]- 125.01521 123.1
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