CID 121591

29915-38-6

Structural Information

Molecular Formula
C7H17NO6S
SMILES
C(CNC(CO)(CO)CO)CS(=O)(=O)O
InChI
InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
InChIKey
YNLCVAQJIKOXER-UHFFFAOYSA-N
Compound name
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

10709
Patents

243.07765 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.08493 151.3
[M+Na]+ 266.06687 155.5
[M-H]- 242.07037 145.4
[M+NH4]+ 261.11147 165.5
[M+K]+ 282.04081 152.5
[M+H-H2O]+ 226.07491 146.4
[M+HCOO]- 288.07585 162.7
[M+CH3COO]- 302.09150 180.7
[M+Na-2H]- 264.05232 155.3
[M]+ 243.07710 152.5
[M]- 243.07820 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.