CID 2777360

4-(trifluoromethoxy)benzene-1-thiol

Structural Information

Molecular Formula
C7H5F3OS
SMILES
C1=CC(=CC=C1OC(F)(F)F)S
InChI
InChI=1S/C7H5F3OS/c8-7(9,10)11-5-1-3-6(12)4-2-5/h1-4,12H
InChIKey
JHVNSRJPBXPZJU-UHFFFAOYSA-N
Compound name
4-(trifluoromethoxy)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

495
Patents

194.00133 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00861 131.8
[M+Na]+ 216.99055 141.6
[M-H]- 192.99405 132.2
[M+NH4]+ 212.03515 152.0
[M+K]+ 232.96449 138.9
[M+H-H2O]+ 176.99859 124.1
[M+HCOO]- 238.99953 147.2
[M+CH3COO]- 253.01518 180.3
[M+Na-2H]- 214.97600 135.9
[M]+ 194.00078 130.9
[M]- 194.00188 130.9
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

patents stripe