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 139.2
[M+Na]+ 251.04881 148.9
[M-H]- 227.05231 138.5
[M+NH4]+ 246.09341 166.5
[M+K]+ 267.02275 145.5
[M+H-H2O]+ 211.05685 132.9
[M+HCOO]- 273.05779 149.2
[M+CH3COO]- 287.07344 186.7
[M+Na-2H]- 249.03426 141.7
[M]+ 228.05904 133.0
[M]- 228.06014 133.0
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.