CID 2759847

3,4-(methylenedioxy)thiophenol

Structural Information

Molecular Formula
C7H6O2S
SMILES
C1OC2=C(O1)C=C(C=C2)S
InChI
InChI=1S/C7H6O2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-3,10H,4H2
InChIKey
RYUKSOMAQSVSMH-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-5-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

154.00885 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.016126 124.9
[M+Na]+ 176.998068 135.4
[M-H]- 153.001574 131.7
[M+NH4]+ 172.042673 147.4
[M+K]+ 192.972008 136.0
[M+H-H2O]+ 137.006110 121.2
[M+HCOO]- 199.007051 143.4
[M+CH3COO]- 213.022701 140.6
[M+Na-2H]- 174.983516 131.9
[M]+ 154.00830142 129.2
[M]- 154.00939858 129.2
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