CID 139596029

2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoylamino]propane-1-sulfonic acid

Structural Information

Molecular Formula
C13H18F9NO6S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H18F9NO6S2/c1-9(2,7-31(27,28)29)23-8(24)3-5-30(25,26)6-4-10(14,15)11(16,17)12(18,19)13(20,21)22/h3-7H2,1-2H3,(H,23,24)(H,27,28,29)
InChIKey
MDGZRVCSTWUTMU-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoylamino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

519.0432 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.050476 180.3
[M+Na]+ 542.032418 183.0
[M-H]- 518.035924 185.9
[M+NH4]+ 537.077023 188.7
[M+K]+ 558.006358 188.2
[M+H-H2O]+ 502.040460 169.3
[M+HCOO]- 564.041401 196.7
[M+CH3COO]- 578.057051 232.6
[M+Na-2H]- 540.017866 174.5
[M]+ 519.04265142 183.9
[M]- 519.04374858 183.9
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

No patent data available for this compound.