CID 43152802

7-chloro-2,3-dihydro-1,4-benzodioxine-6-thiol

Structural Information

Molecular Formula
C8H7ClO2S
SMILES
C1COC2=CC(=C(C=C2O1)S)Cl
InChI
InChI=1S/C8H7ClO2S/c9-5-3-6-7(4-8(5)12)11-2-1-10-6/h3-4,12H,1-2H2
InChIKey
HUMGUWVYUWXXNF-UHFFFAOYSA-N
Compound name
6-chloro-2,3-dihydro-1,4-benzodioxine-7-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.98553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.99281 134.6
[M+Na]+ 224.97475 144.8
[M-H]- 200.97825 141.1
[M+NH4]+ 220.01935 154.2
[M+K]+ 240.94869 143.5
[M+H-H2O]+ 184.98279 130.6
[M+HCOO]- 246.98373 145.8
[M+CH3COO]- 260.99938 148.9
[M+Na-2H]- 222.96020 141.6
[M]+ 201.98498 139.1
[M]- 201.98608 139.1
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.