CID 63896063

1-{4-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-ol

Structural Information

Molecular Formula
C9H9F3OS
SMILES
CC(C1=CC=C(C=C1)SC(F)(F)F)O
InChI
InChI=1S/C9H9F3OS/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-6,13H,1H3
InChIKey
HSJRMALTSZKPOV-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

222.03262 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.039896 141.0
[M+Na]+ 245.021838 149.2
[M-H]- 221.025344 139.7
[M+NH4]+ 240.066443 159.4
[M+K]+ 260.995778 145.5
[M+H-H2O]+ 205.029880 133.3
[M+HCOO]- 267.030821 153.3
[M+CH3COO]- 281.046471 184.4
[M+Na-2H]- 243.007286 142.6
[M]+ 222.03207142 138.4
[M]- 222.03316858 138.4
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