CID 2775939

32974-36-0

Structural Information

Molecular Formula
C14H9F5O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C14H9F5O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-5H,6H2,1H3
InChIKey
BKNSDBYJUGNUDL-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentafluorophenyl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

352.01926 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02654 168.0
[M+Na]+ 375.00848 180.6
[M-H]- 351.01198 169.7
[M+NH4]+ 370.05308 182.2
[M+K]+ 390.98242 174.6
[M+H-H2O]+ 335.01652 156.7
[M+HCOO]- 397.01746 181.0
[M+CH3COO]- 411.03311 211.5
[M+Na-2H]- 372.99393 166.9
[M]+ 352.01871 168.3
[M]- 352.01981 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe