CID 57788

100333-46-8

Structural Information

Molecular Formula
C9H12F4S
SMILES
CC12CCCCC1SC(C2(F)F)(F)F
InChI
InChI=1S/C9H12F4S/c1-7-5-3-2-4-6(7)14-9(12,13)8(7,10)11/h6H,2-5H2,1H3
InChIKey
PWPAHHYVPWMKQF-UHFFFAOYSA-N
Compound name
2,2,3,3-tetrafluoro-3a-methyl-5,6,7,7a-tetrahydro-4H-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.05959 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06687 152.0
[M+Na]+ 251.04881 157.8
[M+NH4]+ 246.09341 162.0
[M+K]+ 267.02275 147.6
[M-H]- 227.05231 148.6
[M+Na-2H]- 249.03426 156.1
[M]+ 228.05904 152.3
[M]- 228.06014 152.3
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.