CID 321166

63369-94-8

Structural Information

Molecular Formula
C12H5F9O2S
SMILES
C1=CC=C(C=C1)C#CS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F9O2S/c13-9(14,11(17,18)19)10(15,16)12(20,21)24(22,23)7-6-8-4-2-1-3-5-8/h1-5H
InChIKey
GMVZRHHLZNLVLE-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

383.98666 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.99394 175.4
[M+Na]+ 406.97588 185.0
[M-H]- 382.97938 167.5
[M+NH4]+ 402.02048 185.1
[M+K]+ 422.94982 180.7
[M+H-H2O]+ 366.98392 157.5
[M+HCOO]- 428.98486 174.0
[M+CH3COO]- 443.00051 215.7
[M+Na-2H]- 404.96133 176.9
[M]+ 383.98611 160.1
[M]- 383.98721 160.1
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.