CID 110002

Einecs 269-584-4

Structural Information

Molecular Formula
C12H12F15NO3S
SMILES
CN(CCCCO)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H12F15NO3S/c1-28(4-2-3-5-29)32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h29H,2-5H2,1H3
InChIKey
PNBLAQHWLKUKEU-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(4-hydroxybutyl)-N-methylheptane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

535.02985 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.03713 179.3
[M+Na]+ 558.01907 184.3
[M-H]- 534.02257 186.7
[M+NH4]+ 553.06367 189.2
[M+K]+ 573.99301 192.1
[M+H-H2O]+ 518.02711 168.2
[M+HCOO]- 580.02805 196.3
[M+CH3COO]- 594.04370 242.0
[M+Na-2H]- 556.00452 176.4
[M]+ 535.02930 179.1
[M]- 535.03040 179.1
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.