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

10899
Patents

243.07765 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.084926 151.3
[M+Na]+ 266.066868 155.5
[M-H]- 242.070374 145.4
[M+NH4]+ 261.111473 165.5
[M+K]+ 282.040808 152.5
[M+H-H2O]+ 226.074910 146.4
[M+HCOO]- 288.075851 162.7
[M+CH3COO]- 302.091501 180.7
[M+Na-2H]- 264.052316 155.3
[M]+ 243.07710142 152.5
[M]- 243.07819858 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

literature stripe

Patent stripe

patents stripe