CID 86040710

3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid

Structural Information

Molecular Formula
C9H9F9O4S
SMILES
C(CS(=O)(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C9H9F9O4S/c10-6(11,2-4-23(21,22)3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20)
InChIKey
PRLIBGCRDRLDIL-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

384.00778 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01506 168.0
[M+Na]+ 406.99700 175.2
[M-H]- 383.00050 155.7
[M+NH4]+ 402.04160 162.4
[M+K]+ 422.97094 171.8
[M+H-H2O]+ 367.00504 156.7
[M+HCOO]- 429.00598 175.0
[M+CH3COO]- 443.02163 210.6
[M+Na-2H]- 404.98245 169.9
[M]+ 384.00723 158.4
[M]- 384.00833 158.4
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.