CID 6480732

Chembl194501

Structural Information

Molecular Formula
C16H11NO5S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)O
InChI
InChI=1S/C16H11NO5S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)17-8-2-4-9(18)5-3-8/h2-7,17-18H,1H3
InChIKey
SUHXBTGTGOFZPK-UHFFFAOYSA-N
Compound name
methyl 5-(4-hydroxyanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0358 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04308 171.2
[M+Na]+ 352.02502 180.3
[M-H]- 328.02852 178.6
[M+NH4]+ 347.06962 187.7
[M+K]+ 367.99896 176.0
[M+H-H2O]+ 312.03306 165.2
[M+HCOO]- 374.03400 189.0
[M+CH3COO]- 388.04965 206.6
[M+Na-2H]- 350.01047 171.8
[M]+ 329.03525 175.6
[M]- 329.03635 175.6
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

No patent data available for this compound.