CID 379828

2,2,3-trifluoro-2,3,4,5,6,7-hexahydro-4,7-methanobenzo(b)thiophene

Structural Information

Molecular Formula
C9H9F3S
SMILES
C1CC2CC1C3=C2SC(C3F)(F)F
InChI
InChI=1S/C9H9F3S/c10-8-6-4-1-2-5(3-4)7(6)13-9(8,11)12/h4-5,8H,1-3H2
InChIKey
BNWKOGOFYDNKHF-UHFFFAOYSA-N
Compound name
4,4,5-trifluoro-3-thiatricyclo[5.2.1.02,6]dec-2(6)-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0377 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04498 139.8
[M+Na]+ 229.02692 151.8
[M-H]- 205.03042 141.2
[M+NH4]+ 224.07152 170.0
[M+K]+ 245.00086 148.2
[M+H-H2O]+ 189.03496 135.8
[M+HCOO]- 251.03590 153.9
[M+CH3COO]- 265.05155 153.8
[M+Na-2H]- 227.01237 139.4
[M]+ 206.03715 139.0
[M]- 206.03825 139.0
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.