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]+ 520.05048 180.3
[M+Na]+ 542.03242 183.0
[M-H]- 518.03592 185.9
[M+NH4]+ 537.07702 188.7
[M+K]+ 558.00636 188.2
[M+H-H2O]+ 502.04046 169.3
[M+HCOO]- 564.04140 196.7
[M+CH3COO]- 578.05705 232.6
[M+Na-2H]- 540.01787 174.5
[M]+ 519.04265 183.9
[M]- 519.04375 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.