CID 105456

68957-63-1

Structural Information

Molecular Formula
C11H8F15NO4S
SMILES
CCN(CC(=O)O)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/C11H8F15NO4S/c1-2-27(3-4(28)29)32(30,31)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h2-3H2,1H3,(H,28,29)
InChIKey
IOQHTIQMCISFKB-UHFFFAOYSA-N
Compound name
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

534.99347 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.00075 172.9
[M+Na]+ 557.98269 172.6
[M+NH4]+ 553.02729 172.2
[M+K]+ 573.95663 158.5
[M-H]- 533.98619 170.1
[M+Na-2H]- 555.96814 172.0
[M]+ 534.99292 172.0
[M]- 534.99402 172.0
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