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]+ 264.032516 153.3
[M+Na]+ 286.014458 162.1
[M-H]- 262.017964 160.2
[M+NH4]+ 281.059063 168.7
[M+K]+ 301.988398 161.1
[M+H-H2O]+ 246.022500 147.6
[M+HCOO]- 308.023441 167.1
[M+CH3COO]- 322.039091 165.8
[M+Na-2H]- 283.999906 156.9
[M]+ 263.02469142 156.1
[M]- 263.02578858 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.