CID 2461595

3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C13H11NO3S2
SMILES
C1CSC(=N1)SCC2=C(OC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)
InChIKey
MUTTZZSYBHMTSC-UHFFFAOYSA-N
Compound name
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

293.01804 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.02532 162.6
[M+Na]+ 316.00726 173.7
[M-H]- 292.01076 169.6
[M+NH4]+ 311.05186 180.9
[M+K]+ 331.98120 170.2
[M+H-H2O]+ 276.01530 158.5
[M+HCOO]- 338.01624 175.3
[M+CH3COO]- 352.03189 175.3
[M+Na-2H]- 313.99271 162.4
[M]+ 293.01749 168.8
[M]- 293.01859 168.8
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

No patent data available for this compound.