CID 173047

2-propenoic acid, 2-(methyl((2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecyl)sulfonyl)amino)ethyl ester

Structural Information

Molecular Formula
C21H12F29NO4S
SMILES
CN(CCOC(=O)C=C)S(=O)(=O)CC(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C21H12F29NO4S/c1-3-7(52)55-5-4-51(2)56(53,54)6-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h3H,1,4-6H2,2H3
InChIKey
VDZHRFMUCNLGTO-UHFFFAOYSA-N
Compound name
2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylsulfonyl)amino]ethyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

925.0024 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.00968 242.1
[M+Na]+ 947.99162 244.5
[M-H]- 923.99512 257.6
[M+NH4]+ 943.03622 258.2
[M+K]+ 963.96556 261.0
[M+H-H2O]+ 907.99966 228.4
[M+HCOO]- 970.00060 254.6
[M+CH3COO]- 984.01625 281.1
[M+Na-2H]- 945.97707 242.1
[M]+ 925.00185 242.2
[M]- 925.00295 242.2
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.