CID 25307222

4-bromo-3-fluorothioanisole

Structural Information

Molecular Formula
C7H6BrFS
SMILES
CSC1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C7H6BrFS/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey
SUZAIHLOLUYRJG-UHFFFAOYSA-N
Compound name
1-bromo-2-fluoro-4-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

219.93576 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.94304 126.7
[M+Na]+ 242.92498 140.6
[M-H]- 218.92848 132.8
[M+NH4]+ 237.96958 150.1
[M+K]+ 258.89892 128.8
[M+H-H2O]+ 202.93302 127.1
[M+HCOO]- 264.93396 143.6
[M+CH3COO]- 278.94961 184.7
[M+Na-2H]- 240.91043 132.6
[M]+ 219.93521 146.4
[M]- 219.93631 146.4
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