CID 2764555

5-amino-1-benzothiophene-2-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC2=C(C=C1N)C=C(S2)C(=O)O
InChI
InChI=1S/C9H7NO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)
InChIKey
BGGKOIDGMQOPPH-UHFFFAOYSA-N
Compound name
5-amino-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

193.01974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 136.6
[M+Na]+ 216.00896 147.2
[M-H]- 192.01246 140.7
[M+NH4]+ 211.05356 158.8
[M+K]+ 231.98290 143.3
[M+H-H2O]+ 176.01700 132.0
[M+HCOO]- 238.01794 156.6
[M+CH3COO]- 252.03359 180.3
[M+Na-2H]- 213.99441 140.1
[M]+ 193.01919 138.8
[M]- 193.02029 138.8
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