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
1
Annotation Hits

0
References

397
Patents

185.99062 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.99790 133.0
[M+Na]+ 208.97984 142.7
[M-H]- 184.98334 137.5
[M+NH4]+ 204.02444 154.6
[M+K]+ 224.95378 138.7
[M+H-H2O]+ 168.98788 128.9
[M+HCOO]- 230.98882 147.5
[M+CH3COO]- 245.00447 178.5
[M+Na-2H]- 206.96529 136.2
[M]+ 185.99007 137.0
[M]- 185.99117 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.