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]+ 170.027016 129.9
[M+Na]+ 192.008958 140.3
[M-H]- 168.012464 136.3
[M+NH4]+ 187.053563 151.4
[M+K]+ 207.982898 140.1
[M+H-H2O]+ 152.017000 125.8
[M+HCOO]- 214.017941 148.5
[M+CH3COO]- 228.033591 145.0
[M+Na-2H]- 189.994406 135.7
[M]+ 169.01919142 132.8
[M]- 169.02028858 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