CID 110955

2-methyltaurine

Structural Information

Molecular Formula
C3H9NO3S
SMILES
CC(CS(=O)(=O)O)N
InChI
InChI=1S/C3H9NO3S/c1-3(4)2-8(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)
InChIKey
XDZZQMNDCFNREN-UHFFFAOYSA-N
Compound name
2-aminopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

384
Patents

139.03032 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03760 125.2
[M+Na]+ 162.01954 132.7
[M-H]- 138.02304 124.1
[M+NH4]+ 157.06414 145.9
[M+K]+ 177.99348 131.5
[M+H-H2O]+ 122.02758 120.8
[M+HCOO]- 184.02852 141.7
[M+CH3COO]- 198.04417 168.9
[M+Na-2H]- 160.00499 128.5
[M]+ 139.02977 125.3
[M]- 139.03087 125.3
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