CID 139022423

1-fluoro-4-methoxy-2-[(trifluoromethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C8H6F4OS
SMILES
COC1=CC(=C(C=C1)F)SC(F)(F)F
InChI
InChI=1S/C8H6F4OS/c1-13-5-2-3-6(9)7(4-5)14-8(10,11)12/h2-4H,1H3
InChIKey
NHUPQHJCYRSPKO-UHFFFAOYSA-N
Compound name
1-fluoro-4-methoxy-2-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.00755 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01483 138.3
[M+Na]+ 248.99677 148.5
[M-H]- 225.00027 137.4
[M+NH4]+ 244.04137 157.4
[M+K]+ 264.97071 145.1
[M+H-H2O]+ 209.00481 129.5
[M+HCOO]- 271.00575 152.2
[M+CH3COO]- 285.02140 187.3
[M+Na-2H]- 246.98222 140.6
[M]+ 226.00700 136.9
[M]- 226.00810 136.9
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

No patent data available for this compound.