CID 15535876

190394-25-3

Structural Information

Molecular Formula
C17H14F6S2
SMILES
CC1=CC(=C(S1)C)C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(SC(=C3)C)C
InChI
InChI=1S/C17H14F6S2/c1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6H,1-4H3
InChIKey
TWYKYBTVPCIVEN-UHFFFAOYSA-N
Compound name
3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

31
Patents

396.0441 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05138 163.0
[M+Na]+ 419.03332 179.9
[M-H]- 395.03682 168.4
[M+NH4]+ 414.07792 187.8
[M+K]+ 435.00726 172.9
[M+H-H2O]+ 379.04136 157.3
[M+HCOO]- 441.04230 174.1
[M+CH3COO]- 455.05795 176.5
[M+Na-2H]- 417.01877 158.5
[M]+ 396.04355 166.4
[M]- 396.04465 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe