CID 2821917

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

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1C2=C(CS1(=O)=O)C=C(C=C2)N
InChI
InChI=1S/C8H9NO2S/c9-8-2-1-6-4-12(10,11)5-7(6)3-8/h1-3H,4-5,9H2
InChIKey
HFUIQDXPKOCDLV-UHFFFAOYSA-N
Compound name
2,2-dioxo-1,3-dihydro-2-benzothiophen-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

183.0354 Da
Monoisotopic Mass

0.0
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