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]+ 227.98805 143.1
[M+Na]+ 249.96999 155.2
[M-H]- 225.97349 147.6
[M+NH4]+ 245.01459 165.1
[M+K]+ 265.94393 149.6
[M+H-H2O]+ 209.97803 139.7
[M+HCOO]- 271.97897 158.5
[M+CH3COO]- 285.99462 185.3
[M+Na-2H]- 247.95544 145.5
[M]+ 226.98022 147.7
[M]- 226.98132 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