CID 54692959

Tzv9u56yed

Structural Information

Molecular Formula
C10H8O5S
SMILES
COC(=O)C1=C(C2=CC=CC=C2S1(=O)=O)O
InChI
InChI=1S/C10H8O5S/c1-15-10(12)9-8(11)6-4-2-3-5-7(6)16(9,13)14/h2-5,11H,1H3
InChIKey
HJCMWOVPTCMTMC-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-1,1-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.00925 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.016526 145.4
[M+Na]+ 262.998468 157.1
[M-H]- 239.001974 150.2
[M+NH4]+ 258.043073 168.2
[M+K]+ 278.972408 154.4
[M+H-H2O]+ 223.006510 141.9
[M+HCOO]- 285.007451 164.2
[M+CH3COO]- 299.023101 184.2
[M+Na-2H]- 260.983916 149.5
[M]+ 240.00870142 152.0
[M]- 240.00979858 152.0
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

patents stripe