CID 641606

1,3-benzodioxole-2-thione

Structural Information

Molecular Formula
C7H4O2S
SMILES
C1=CC=C2C(=C1)OC(=S)O2
InChI
InChI=1S/C7H4O2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H
InChIKey
RDEQTJHZORLIEL-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

151.9932 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.00048 122.1
[M+Na]+ 174.98242 135.1
[M-H]- 150.98592 129.8
[M+NH4]+ 170.02702 144.9
[M+K]+ 190.95636 134.6
[M+H-H2O]+ 134.99046 118.5
[M+HCOO]- 196.99140 143.7
[M+CH3COO]- 211.00705 139.0
[M+Na-2H]- 172.96787 130.9
[M]+ 151.99265 128.6
[M]- 151.99375 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe