CID 117485

25444-35-3

Structural Information

Molecular Formula
C13H4ClF15O2S
SMILES
C1=CC(=CC=C1C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C13H4ClF15O2S/c14-32(30,31)6-3-1-5(2-4-6)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h1-4H
InChIKey
PPKJGFABEANLHW-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

543.9381 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.94538 196.5
[M+Na]+ 566.92732 206.4
[M-H]- 542.93082 184.4
[M+NH4]+ 561.97192 202.1
[M+K]+ 582.90126 200.0
[M+H-H2O]+ 526.93536 180.7
[M+HCOO]- 588.93630 185.1
[M+CH3COO]- 602.95195 238.2
[M+Na-2H]- 564.91277 199.8
[M]+ 543.93755 179.0
[M]- 543.93865 179.0
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.