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]+ 481.99843 169.7
[M+Na]+ 503.98037 171.7
[M-H]- 479.98387 175.1
[M+NH4]+ 499.02497 176.6
[M+K]+ 519.95431 175.1
[M+H-H2O]+ 463.98841 160.0
[M+HCOO]- 525.98935 182.4
[M+CH3COO]- 540.00500 223.5
[M+Na-2H]- 501.96582 164.1
[M]+ 480.99060 170.9
[M]- 480.99170 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.