CID 58509

101564-08-3

Structural Information

Molecular Formula
C9H11F3S
SMILES
C1CCC2C(=C(C(S2)(F)F)F)CC1
InChI
InChI=1S/C9H11F3S/c10-8-6-4-2-1-3-5-7(6)13-9(8,11)12/h7H,1-5H2
InChIKey
ZYWBGTOSOLVSIJ-UHFFFAOYSA-N
Compound name
2,2,3-trifluoro-4,5,6,7,8,8a-hexahydrocyclohepta[b]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.05336 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06064 133.0
[M+Na]+ 231.04258 139.4
[M-H]- 207.04608 134.7
[M+NH4]+ 226.08718 155.6
[M+K]+ 247.01652 139.2
[M+H-H2O]+ 191.05062 127.0
[M+HCOO]- 253.05156 145.0
[M+CH3COO]- 267.06721 144.8
[M+Na-2H]- 229.02803 133.9
[M]+ 208.05281 125.3
[M]- 208.05391 125.3
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.