CID 2776317

24044-07-3

Structural Information

Molecular Formula
C8H5NO2S2
SMILES
C1=CSC(=C1)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
InChIKey
FGKCNTGJZXHKFJ-UHFFFAOYSA-N
Compound name
2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

109
Patents

210.97617 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.98345 142.3
[M+Na]+ 233.96539 154.1
[M-H]- 209.96889 148.3
[M+NH4]+ 229.00999 163.8
[M+K]+ 249.93933 150.3
[M+H-H2O]+ 193.97343 137.5
[M+HCOO]- 255.97437 158.1
[M+CH3COO]- 269.99002 156.5
[M+Na-2H]- 231.95084 141.6
[M]+ 210.97562 146.7
[M]- 210.97672 146.7
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