CID 20994072

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H9NO4S
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NC(=CS3)C(=O)O
InChI
InChI=1S/C12H9NO4S/c14-12(15)8-6-18-11(13-8)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
CDLVCRVTSGOFKM-UHFFFAOYSA-N
Compound name
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.02524 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.03252 153.3
[M+Na]+ 286.01446 162.1
[M-H]- 262.01796 160.2
[M+NH4]+ 281.05906 168.7
[M+K]+ 301.98840 161.1
[M+H-H2O]+ 246.02250 147.6
[M+HCOO]- 308.02344 167.1
[M+CH3COO]- 322.03909 165.8
[M+Na-2H]- 283.99991 156.9
[M]+ 263.02469 156.1
[M]- 263.02579 156.1
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

No patent data available for this compound.