CID 2777908

4-(trifluoromethylthio)toluene

Structural Information

Molecular Formula
C8H7F3S
SMILES
CC1=CC=C(C=C1)SC(F)(F)F
InChI
InChI=1S/C8H7F3S/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2-5H,1H3
InChIKey
IAOHBKBYKBEMSM-UHFFFAOYSA-N
Compound name
1-methyl-4-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

394
Patents

192.02205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02933 132.4
[M+Na]+ 215.01127 142.0
[M-H]- 191.01477 132.8
[M+NH4]+ 210.05587 152.9
[M+K]+ 230.98521 138.6
[M+H-H2O]+ 175.01931 124.8
[M+HCOO]- 237.02025 147.4
[M+CH3COO]- 251.03590 181.4
[M+Na-2H]- 212.99672 136.0
[M]+ 192.02150 130.5
[M]- 192.02260 130.5
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