CID 58510

101564-09-4

Structural Information

Molecular Formula
C9H12F4S
SMILES
C1CCC2C(CC1)SC(C2(F)F)(F)F
InChI
InChI=1S/C9H12F4S/c10-8(11)6-4-2-1-3-5-7(6)14-9(8,12)13/h6-7H,1-5H2
InChIKey
NJTRSUMTEXALKI-UHFFFAOYSA-N
Compound name
2,2,3,3-tetrafluoro-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.05959 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06687 134.8
[M+Na]+ 251.04881 141.1
[M-H]- 227.05231 135.0
[M+NH4]+ 246.09341 158.1
[M+K]+ 267.02275 140.2
[M+H-H2O]+ 211.05685 128.1
[M+HCOO]- 273.05779 144.4
[M+CH3COO]- 287.07344 145.8
[M+Na-2H]- 249.03426 135.6
[M]+ 228.05904 124.9
[M]- 228.06014 124.9
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.