CID 56960563

1272542-25-2

Structural Information

Molecular Formula
C13H11F5OS
SMILES
C1=CC=C(C=C1)COC2=CC(=CC=C2)S(F)(F)(F)(F)F
InChI
InChI=1S/C13H11F5OS/c14-20(15,16,17,18)13-8-4-7-12(9-13)19-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
XWGOMDRKXXUJRW-UHFFFAOYSA-N
Compound name
pentafluoro-(3-phenylmethoxyphenyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.04507 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05235 153.7
[M+Na]+ 333.03429 163.7
[M-H]- 309.03779 154.6
[M+NH4]+ 328.07889 169.2
[M+K]+ 349.00823 157.9
[M+H-H2O]+ 293.04233 143.2
[M+HCOO]- 355.04327 167.3
[M+CH3COO]- 369.05892 200.8
[M+Na-2H]- 331.01974 154.6
[M]+ 310.04452 150.5
[M]- 310.04562 150.5
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

patents stripe