CID 1473790

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11NO4S
SMILES
COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)O)OC
InChI
InChI=1S/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey
PGSGSXVGWCROPO-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

265.0409 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04818 156.1
[M+Na]+ 288.03012 165.7
[M-H]- 264.03362 161.5
[M+NH4]+ 283.07472 173.3
[M+K]+ 304.00406 162.8
[M+H-H2O]+ 248.03816 149.6
[M+HCOO]- 310.03910 174.2
[M+CH3COO]- 324.05475 191.4
[M+Na-2H]- 286.01557 156.3
[M]+ 265.04035 161.9
[M]- 265.04145 161.9
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