CID 17937611

18774-50-0

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)N)C(=O)O
InChI
InChI=1S/C9H7NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4H,10H2,(H,11,12)
InChIKey
KFVFYVHYWICGOY-UHFFFAOYSA-N
Compound name
2-amino-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

193.01974 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe