CID 74042

4-(methylthio)benzoyl chloride

Structural Information

Molecular Formula
C8H7ClOS
SMILES
CSC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C8H7ClOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
MIEJPWILCQAQKT-UHFFFAOYSA-N
Compound name
4-methylsulfanylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

164
Patents

185.99062 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.997896 132.8
[M+Na]+ 208.979838 142.4
[M-H]- 184.983344 137.2
[M+NH4]+ 204.024443 154.3
[M+K]+ 224.953778 138.4
[M+H-H2O]+ 168.987880 128.6
[M+HCOO]- 230.988821 147.3
[M+CH3COO]- 245.004471 179.1
[M+Na-2H]- 206.965286 136.0
[M]+ 185.99007142 136.9
[M]- 185.99116858 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

literature stripe

Patent stripe

patents stripe