CID 2777889

13333-97-6

Structural Information

Molecular Formula
C7H5F3S
SMILES
C1=CC=C(C(=C1)C(F)(F)F)S
InChI
InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChIKey
XVGQHRKNXSUPEF-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1173
Patents

178.00641 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01369 127.8
[M+Na]+ 200.99563 137.8
[M-H]- 176.99913 128.4
[M+NH4]+ 196.04023 148.8
[M+K]+ 216.96957 134.7
[M+H-H2O]+ 161.00367 120.4
[M+HCOO]- 223.00461 143.1
[M+CH3COO]- 237.02026 178.4
[M+Na-2H]- 198.98108 131.9
[M]+ 178.00586 125.5
[M]- 178.00696 125.5
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