CID 458672

3-amino-6-chloro-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
C1=CC2=C(C=C1Cl)SC(=C2N)C(=O)O
InChI
InChI=1S/C9H6ClNO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,11H2,(H,12,13)
InChIKey
NHZJCALGTSCAJF-UHFFFAOYSA-N
Compound name
3-amino-6-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.98077 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.988046 143.1
[M+Na]+ 249.969988 155.2
[M-H]- 225.973494 147.6
[M+NH4]+ 245.014593 165.1
[M+K]+ 265.943928 149.6
[M+H-H2O]+ 209.978030 139.7
[M+HCOO]- 271.978971 158.5
[M+CH3COO]- 285.994621 185.3
[M+Na-2H]- 247.955436 145.5
[M]+ 226.98022142 147.7
[M]- 226.98131858 147.7
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