CID 18362323

Schembl7956159

Structural Information

Molecular Formula
C11H10F13NO4S
SMILES
CCCN(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/C11H10F13NO4S/c1-2-3-25(4-5(26)27)30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2-4H2,1H3,(H,26,27)
InChIKey
UTEIOZHLEBASND-UHFFFAOYSA-N
Compound name
2-[propyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

499.0123 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.01958 174.5
[M+Na]+ 522.00152 180.6
[M-H]- 498.00502 183.0
[M+NH4]+ 517.04612 185.7
[M+K]+ 537.97546 186.4
[M+H-H2O]+ 482.00956 165.4
[M+HCOO]- 544.01050 190.3
[M+CH3COO]- 558.02615 235.5
[M+Na-2H]- 519.98697 171.9
[M]+ 499.01175 174.5
[M]- 499.01285 174.5
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