CID 138396268

2-hydroxy-3-[(2-hydroxyethyl)[(nonafluorobutyl)sulfonyl]amino]propanesulfonic acid monoammonium salt

Structural Information

Molecular Formula
C9H12F9NO7S2
SMILES
C(CO)N(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H12F9NO7S2/c10-6(11,8(14,15)16)7(12,13)9(17,18)28(25,26)19(1-2-20)3-5(21)4-27(22,23)24/h5,20-21H,1-4H2,(H,22,23,24)
InChIKey
CDLXUGRZZRVDCN-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.99115 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.998426 169.7
[M+Na]+ 503.980368 171.7
[M-H]- 479.983874 175.1
[M+NH4]+ 499.024973 176.6
[M+K]+ 519.954308 175.1
[M+H-H2O]+ 463.988410 160.0
[M+HCOO]- 525.989351 182.4
[M+CH3COO]- 540.005001 223.5
[M+Na-2H]- 501.965816 164.1
[M]+ 480.99060142 170.9
[M]- 480.99169858 170.9
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.