CID 105445

Einecs 273-331-3

Structural Information

Molecular Formula
C10H8F13NO4S
SMILES
CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H8F13NO4S/c1-2-24(3-4(25)26)29(27,28)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-3H2,1H3,(H,25,26)
InChIKey
ISFCQODURJEALJ-UHFFFAOYSA-N
Compound name
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

484.99664 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.00392 170.7
[M+Na]+ 507.98586 177.0
[M-H]- 483.98936 179.5
[M+NH4]+ 503.03046 181.9
[M+K]+ 523.95980 182.4
[M+H-H2O]+ 467.99390 161.7
[M+HCOO]- 529.99484 186.9
[M+CH3COO]- 544.01049 232.9
[M+Na-2H]- 505.97131 168.5
[M]+ 484.99609 170.7
[M]- 484.99719 170.7
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