CID 13171243

4-methoxyphenyl chloromethanethioate

Structural Information

Molecular Formula
C8H7ClO2S
SMILES
COC1=CC=C(C=C1)OC(=S)Cl
InChI
InChI=1S/C8H7ClO2S/c1-10-6-2-4-7(5-3-6)11-8(9)12/h2-5H,1H3
InChIKey
PIAWCPAIZSGTRF-UHFFFAOYSA-N
Compound name
O-(4-methoxyphenyl) chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

201.98553 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.99281 136.4
[M+Na]+ 224.97475 146.0
[M-H]- 200.97825 140.8
[M+NH4]+ 220.01935 157.3
[M+K]+ 240.94869 142.4
[M+H-H2O]+ 184.98279 132.1
[M+HCOO]- 246.98373 151.2
[M+CH3COO]- 260.99938 180.4
[M+Na-2H]- 222.96020 139.7
[M]+ 201.98498 141.9
[M]- 201.98608 141.9
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