CID 54066369

Trisodium nitrilotrimethanesulphonate

Structural Information

Molecular Formula
C3H9NO9S3
SMILES
C(N(CS(=O)(=O)O)CS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C3H9NO9S3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H,5,6,7)(H,8,9,10)(H,11,12,13)
InChIKey
MDGWRRISASPFCV-UHFFFAOYSA-N
Compound name
[bis(sulfomethyl)amino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

298.94394 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.95122 160.1
[M+Na]+ 321.93316 164.1
[M-H]- 297.93666 155.2
[M+NH4]+ 316.97776 171.4
[M+K]+ 337.90710 159.3
[M+H-H2O]+ 281.94120 154.0
[M+HCOO]- 343.94214 162.4
[M+CH3COO]- 357.95779 189.0
[M+Na-2H]- 319.91861 165.8
[M]+ 298.94339 162.5
[M]- 298.94449 162.5
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