CID 22506003

(2-fluoro-4-methoxyphenyl)methanethiol

Structural Information

Molecular Formula
C8H9FOS
SMILES
COC1=CC(=C(C=C1)CS)F
InChI
InChI=1S/C8H9FOS/c1-10-7-3-2-6(5-11)8(9)4-7/h2-4,11H,5H2,1H3
InChIKey
HOJFSTIGISSQIU-UHFFFAOYSA-N
Compound name
(2-fluoro-4-methoxyphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

172.03581 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04309 129.8
[M+Na]+ 195.02503 139.6
[M-H]- 171.02853 133.1
[M+NH4]+ 190.06963 151.4
[M+K]+ 210.99897 137.2
[M+H-H2O]+ 155.03307 123.7
[M+HCOO]- 217.03401 148.6
[M+CH3COO]- 231.04966 179.2
[M+Na-2H]- 193.01048 133.3
[M]+ 172.03526 132.6
[M]- 172.03636 132.6
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