CID 518690

3,5-bis(trifluoromethyl)benzenethiol

Structural Information

Molecular Formula
C8H4F6S
SMILES
C1=C(C=C(C=C1C(F)(F)F)S)C(F)(F)F
InChI
InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
InChIKey
KCAQWPZIMLLEAF-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

492
Patents

245.99379 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00107 140.2
[M+Na]+ 268.98301 151.0
[M-H]- 244.98651 137.0
[M+NH4]+ 264.02761 158.5
[M+K]+ 284.95695 146.8
[M+H-H2O]+ 228.99105 130.3
[M+HCOO]- 290.99199 150.3
[M+CH3COO]- 305.00764 191.0
[M+Na-2H]- 266.96846 142.1
[M]+ 245.99324 134.2
[M]- 245.99434 134.2
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