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

136
Patents

154.00885 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.01613 124.9
[M+Na]+ 176.99807 135.4
[M-H]- 153.00157 131.7
[M+NH4]+ 172.04267 147.4
[M+K]+ 192.97201 136.0
[M+H-H2O]+ 137.00611 121.2
[M+HCOO]- 199.00705 143.4
[M+CH3COO]- 213.02270 140.6
[M+Na-2H]- 174.98352 131.9
[M]+ 154.00830 129.2
[M]- 154.00940 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