CID 165949773

5-amino-4-methoxy-2,3-dihydro-1lambda6-benzothiophene-1,1-dione

Structural Information

Molecular Formula
C9H11NO3S
SMILES
COC1=C(C=CC2=C1CCS2(=O)=O)N
InChI
InChI=1S/C9H11NO3S/c1-13-9-6-4-5-14(11,12)8(6)3-2-7(9)10/h2-3H,4-5,10H2,1H3
InChIKey
HFTKMMFKKFBZIZ-UHFFFAOYSA-N
Compound name
4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.053236 140.0
[M+Na]+ 236.035178 151.1
[M-H]- 212.038684 145.2
[M+NH4]+ 231.079783 164.2
[M+K]+ 252.009118 148.0
[M+H-H2O]+ 196.043220 136.0
[M+HCOO]- 258.044161 159.9
[M+CH3COO]- 272.059811 184.7
[M+Na-2H]- 234.020626 144.3
[M]+ 213.04541142 143.4
[M]- 213.04650858 143.4
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

No patent data available for this compound.