CID 2758837

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

Structural Information

Molecular Formula
C8H8O2S
SMILES
C1COC2=C(O1)C=CC(=C2)S
InChI
InChI=1S/C8H8O2S/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,11H,3-4H2
InChIKey
AJTXRGFHGWXIOZ-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine-6-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

168.0245 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.031776 128.1
[M+Na]+ 191.013718 136.9
[M-H]- 167.017224 134.4
[M+NH4]+ 186.058323 148.0
[M+K]+ 206.987658 137.2
[M+H-H2O]+ 151.021760 123.1
[M+HCOO]- 213.022701 144.0
[M+CH3COO]- 227.038351 142.5
[M+Na-2H]- 188.999166 136.3
[M]+ 168.02395142 130.4
[M]- 168.02504858 130.4
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