CID 1646

Homotaurine

Structural Information

Molecular Formula
C3H9NO3S
SMILES
C(CN)CS(=O)(=O)O
InChI
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
InChIKey
SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Compound name
3-aminopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

242
References

9371
Patents

139.03032 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03760 125.1
[M+Na]+ 162.01954 132.8
[M-H]- 138.02304 123.9
[M+NH4]+ 157.06414 145.8
[M+K]+ 177.99348 131.1
[M+H-H2O]+ 122.02758 120.6
[M+HCOO]- 184.02852 142.6
[M+CH3COO]- 198.04417 168.0
[M+Na-2H]- 160.00499 129.5
[M]+ 139.02977 125.8
[M]- 139.03087 125.8
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