CID 12285325

6-amino-2,3-dihydro-1lambda6-benzothiophene-1,1-dione

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1CS(=O)(=O)C2=C1C=CC(=C2)N
InChI
InChI=1S/C8H9NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-2,5H,3-4,9H2
InChIKey
NDCJFBRTZJCWDQ-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,3-dihydro-1-benzothiophen-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

183.0354 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 133.1
[M+Na]+ 206.024618 144.0
[M-H]- 182.028124 138.1
[M+NH4]+ 201.069223 158.3
[M+K]+ 221.998558 140.6
[M+H-H2O]+ 166.032660 129.1
[M+HCOO]- 228.033601 153.1
[M+CH3COO]- 242.049251 178.3
[M+Na-2H]- 204.010066 138.1
[M]+ 183.03485142 134.2
[M]- 183.03594858 134.2
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