CID 138396270

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

Structural Information

Molecular Formula
C9H12F9NO6S2
SMILES
CCN(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/C9H12F9NO6S2/c1-2-19(3-5(20)4-26(21,22)23)27(24,25)9(17,18)7(12,13)6(10,11)8(14,15)16/h5,20H,2-4H2,1H3,(H,21,22,23)
InChIKey
JERHEVJCXZZPMS-UHFFFAOYSA-N
Compound name
3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

464.99625 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.00353 170.2
[M+Na]+ 487.98547 173.7
[M-H]- 463.98897 175.5
[M+NH4]+ 483.03007 178.6
[M+K]+ 503.95941 177.0
[M+H-H2O]+ 447.99351 166.4
[M+HCOO]- 509.99445 184.5
[M+CH3COO]- 524.01010 223.6
[M+Na-2H]- 485.97092 182.4
[M]+ 464.99570 172.5
[M]- 464.99680 172.5
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.