CID 13575863

3-chloro-5,6-dihydroxy-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H5ClO4S
SMILES
C1=C2C(=CC(=C1O)O)SC(=C2Cl)C(=O)O
InChI
InChI=1S/C9H5ClO4S/c10-7-3-1-4(11)5(12)2-6(3)15-8(7)9(13)14/h1-2,11-12H,(H,13,14)
InChIKey
BQGQVQBICLETPN-UHFFFAOYSA-N
Compound name
3-chloro-5,6-dihydroxy-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

243.9597 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.966976 144.0
[M+Na]+ 266.948918 156.4
[M-H]- 242.952424 146.6
[M+NH4]+ 261.993523 164.5
[M+K]+ 282.922858 150.9
[M+H-H2O]+ 226.956960 141.6
[M+HCOO]- 288.957901 156.4
[M+CH3COO]- 302.973551 181.7
[M+Na-2H]- 264.934366 145.9
[M]+ 243.95915142 149.9
[M]- 243.96024858 149.9
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