CID 2742272

368869-97-0

Structural Information

Molecular Formula
C12H9NO3S
SMILES
C1COC2=C1C=C(C=C2)C3=NC(=CS3)C(=O)O
InChI
InChI=1S/C12H9NO3S/c14-12(15)9-6-17-11(13-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
NOUOFPSRFBTJCH-UHFFFAOYSA-N
Compound name
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

247.03032 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03760 152.0
[M+Na]+ 270.01954 161.9
[M-H]- 246.02304 159.0
[M+NH4]+ 265.06414 171.5
[M+K]+ 285.99348 159.7
[M+H-H2O]+ 230.02758 147.3
[M+HCOO]- 292.02852 168.7
[M+CH3COO]- 306.04417 165.4
[M+Na-2H]- 268.00499 153.0
[M]+ 247.02977 155.4
[M]- 247.03087 155.4
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