CID 139596885

2-[[3-[(perfluorodecyl)ethylsulfinyl]-1-oxopropyl]amino]-2-methyl-1-propanesulfonic acid

Structural Information

Molecular Formula
C19H18F21NO5S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C19H18F21NO5S2/c1-9(2,7-48(44,45)46)41-8(42)3-5-47(43)6-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h3-7H2,1-2H3,(H,41,42)(H,44,45,46)
InChIKey
RBPHXVMHOXBREA-UHFFFAOYSA-N
Compound name
2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfinyl)propanoylamino]-2-methylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

803.0291 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.03638 224.3
[M+Na]+ 826.01832 224.6
[M-H]- 802.02182 235.8
[M+NH4]+ 821.06292 237.2
[M+K]+ 841.99226 240.1
[M+H-H2O]+ 786.02636 209.0
[M+HCOO]- 848.02730 235.4
[M+CH3COO]- 862.04295 271.0
[M+Na-2H]- 824.00377 220.1
[M]+ 803.02855 226.6
[M]- 803.02965 226.6
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.