CID 60386

Brl 649

Structural Information

Molecular Formula
C10H9ClOS2
SMILES
C1C(S1)CSC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H9ClOS2/c11-8-3-1-7(2-4-8)10(12)14-6-9-5-13-9/h1-4,9H,5-6H2
InChIKey
SZLZSEGHHKJSBT-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) 4-chlorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.97833 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98561 136.3
[M+Na]+ 266.96755 145.8
[M-H]- 242.97105 143.5
[M+NH4]+ 262.01215 150.5
[M+K]+ 282.94149 140.3
[M+H-H2O]+ 226.97559 130.7
[M+HCOO]- 288.97653 145.6
[M+CH3COO]- 302.99218 190.7
[M+Na-2H]- 264.95300 137.8
[M]+ 243.97778 142.4
[M]- 243.97888 142.4
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