CID 12737328

Methyl 4-fluoro-2-sulfanylbenzoate

Structural Information

Molecular Formula
C8H7FO2S
SMILES
COC(=O)C1=C(C=C(C=C1)F)S
InChI
InChI=1S/C8H7FO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,1H3
InChIKey
CQVRIGKAFSNQHM-UHFFFAOYSA-N
Compound name
methyl 4-fluoro-2-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

186.01508 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.022356 132.7
[M+Na]+ 209.004298 142.5
[M-H]- 185.007804 136.1
[M+NH4]+ 204.048903 153.5
[M+K]+ 224.978238 140.4
[M+H-H2O]+ 169.012340 126.6
[M+HCOO]- 231.013281 150.9
[M+CH3COO]- 245.028931 180.4
[M+Na-2H]- 206.989746 135.1
[M]+ 186.01453142 135.6
[M]- 186.01562858 135.6
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