CID 70305

937-63-3

Structural Information

Molecular Formula
C8H7ClOS
SMILES
CC1=CC=C(C=C1)OC(=S)Cl
InChI
InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3
InChIKey
UNCAXIZUVRKBMN-UHFFFAOYSA-N
Compound name
O-(4-methylphenyl) chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

398
Patents

185.99062 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.997896 133.0
[M+Na]+ 208.979838 142.7
[M-H]- 184.983344 137.5
[M+NH4]+ 204.024443 154.6
[M+K]+ 224.953778 138.7
[M+H-H2O]+ 168.987880 128.9
[M+HCOO]- 230.988821 147.5
[M+CH3COO]- 245.004471 178.5
[M+Na-2H]- 206.965286 136.2
[M]+ 185.99007142 137.0
[M]- 185.99116858 137.0
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