CID 139595852

Dtxsid301026644

Structural Information

Molecular Formula
C9H4F15NO4S
SMILES
C(C(=O)O)NS(=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/C9H4F15NO4S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)30(28,29)25-1-2(26)27/h25H,1H2,(H,26,27)
InChIKey
LAAXCIZXZCKWFF-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.96216 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.96944 165.3
[M+Na]+ 529.95138 169.9
[M-H]- 505.95488 174.4
[M+NH4]+ 524.99598 174.3
[M+K]+ 545.92532 176.5
[M+H-H2O]+ 489.95942 153.7
[M+HCOO]- 551.96036 182.6
[M+CH3COO]- 565.97601 233.1
[M+Na-2H]- 527.93683 163.4
[M]+ 506.96161 164.3
[M]- 506.96271 164.3
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.