CID 4961806

4-chloro-3-(trifluoromethyl)benzene-1-thiol

Structural Information

Molecular Formula
C7H4ClF3S
SMILES
C1=CC(=C(C=C1S)C(F)(F)F)Cl
InChI
InChI=1S/C7H4ClF3S/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKey
VSZQSTUDNPQHCA-UHFFFAOYSA-N
Compound name
4-chloro-3-(trifluoromethyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

211.96744 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.97472 131.8
[M+Na]+ 234.95666 143.3
[M-H]- 210.96016 132.7
[M+NH4]+ 230.00126 152.6
[M+K]+ 250.93060 138.3
[M+H-H2O]+ 194.96470 125.5
[M+HCOO]- 256.96564 142.6
[M+CH3COO]- 270.98129 183.3
[M+Na-2H]- 232.94211 135.0
[M]+ 211.96689 131.9
[M]- 211.96799 131.9
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