CID 1512497

1016552-72-9

Structural Information

Molecular Formula
C5H5NO2S
SMILES
C1=CSC(=C1N)C(=O)O
InChI
InChI=1S/C5H5NO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H,7,8)
InChIKey
CQSJDKGNONPQOQ-UHFFFAOYSA-N
Compound name
3-aminothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

887
Patents

143.0041 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.01138 126.0
[M+Na]+ 165.99332 134.8
[M-H]- 141.99682 128.7
[M+NH4]+ 161.03792 148.7
[M+K]+ 181.96726 132.6
[M+H-H2O]+ 126.00136 121.2
[M+HCOO]- 188.00230 145.6
[M+CH3COO]- 202.01795 169.9
[M+Na-2H]- 163.97877 127.7
[M]+ 143.00355 125.7
[M]- 143.00465 125.7
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