CID 3034468

Heptadecafluoro-n-methyloctanesulphonamide

Structural Information

Molecular Formula
C9H4F17NO2S
SMILES
CNS(=O)(=O)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
InChI
InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
InChIKey
SRMWNTGHXHOWBT-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

88
References

394
Patents

512.9691 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.97638 167.9
[M+Na]+ 535.95832 173.0
[M-H]- 511.96182 176.0
[M+NH4]+ 531.00292 177.1
[M+K]+ 551.93226 181.1
[M+H-H2O]+ 495.96636 155.7
[M+HCOO]- 557.96730 188.0
[M+CH3COO]- 571.98295 237.6
[M+Na-2H]- 533.94377 167.1
[M]+ 512.96855 168.0
[M]- 512.96965 168.0
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

patents stripe