CID 15655429

139331-79-6

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1OC2=C(O1)C=C(C(=C2)N)S
InChI
InChI=1S/C7H7NO2S/c8-4-1-5-6(2-7(4)11)10-3-9-5/h1-2,11H,3,8H2
InChIKey
FOKRECJRSSWYCI-UHFFFAOYSA-N
Compound name
6-amino-1,3-benzodioxole-5-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

169.01974 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 129.9
[M+Na]+ 192.00896 140.3
[M-H]- 168.01246 136.3
[M+NH4]+ 187.05356 151.4
[M+K]+ 207.98290 140.1
[M+H-H2O]+ 152.01700 125.8
[M+HCOO]- 214.01794 148.5
[M+CH3COO]- 228.03359 145.0
[M+Na-2H]- 189.99441 135.7
[M]+ 169.01919 132.8
[M]- 169.02029 132.8
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