CID 86229431

N-ethyl-n-[(heptadecafluorooctyl)sulfonyl]glycine methyl ester

Structural Information

Molecular Formula
C13H10F17NO4S
SMILES
CCN(CC(=O)OC)S(=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/C13H10F17NO4S/c1-3-31(4-5(32)35-2)36(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3-4H2,1-2H3
InChIKey
YINRKAIEOIJBGL-UHFFFAOYSA-N
Compound name
methyl 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

599.0059 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.01318 191.0
[M+Na]+ 621.99512 196.7
[M-H]- 597.99862 202.7
[M+NH4]+ 617.03972 205.9
[M+K]+ 637.96906 206.5
[M+H-H2O]+ 582.00316 180.4
[M+HCOO]- 644.00410 207.5
[M+CH3COO]- 658.01975 252.0
[M+Na-2H]- 619.98057 189.3
[M]+ 599.00535 192.0
[M]- 599.00645 192.0
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

No patent data available for this compound.