CID 20436297

Schembl11058718

Structural Information

Molecular Formula
C12H13F13N2O3S
SMILES
CC(=O)N(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H13F13N2O3S/c1-6(28)27(2)5-3-4-26-31(29,30)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h26H,3-5H2,1-2H3
InChIKey
BOWXGFUAADANLG-UHFFFAOYSA-N
Compound name
N-methyl-N-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

512.04395 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.05123 181.0
[M+Na]+ 535.03317 189.1
[M-H]- 511.03667 190.9
[M+NH4]+ 530.07777 192.6
[M+K]+ 551.00711 194.3
[M+H-H2O]+ 495.04121 171.7
[M+HCOO]- 557.04215 196.2
[M+CH3COO]- 571.05780 242.4
[M+Na-2H]- 533.01862 178.5
[M]+ 512.04340 179.5
[M]- 512.04450 179.5
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

patents stripe