CID 507039

Chembl192454

Structural Information

Molecular Formula
C10H6O4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=CC2=O
InChI
InChI=1S/C10H6O4S/c1-14-10(13)8-4-5-6(11)2-3-7(12)9(5)15-8/h2-4H,1H3
InChIKey
OHZILUZXMIARQL-UHFFFAOYSA-N
Compound name
methyl 4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

221.99867 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.00595 143.3
[M+Na]+ 244.98789 153.9
[M-H]- 220.99139 148.9
[M+NH4]+ 240.03249 165.5
[M+K]+ 260.96183 151.5
[M+H-H2O]+ 204.99593 138.9
[M+HCOO]- 266.99687 162.0
[M+CH3COO]- 281.01252 185.2
[M+Na-2H]- 242.97334 145.1
[M]+ 221.99812 148.4
[M]- 221.99922 148.4
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