CID 2079386

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C13H13NO4S
SMILES
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)O)OC
InChI
InChI=1S/C13H13NO4S/c1-17-10-4-3-8(5-11(10)18-2)13-14-9(7-19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKey
GIKGQBQBMPIEKG-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.05652 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06380 160.6
[M+Na]+ 302.04574 169.7
[M-H]- 278.04924 165.7
[M+NH4]+ 297.09034 177.2
[M+K]+ 318.01968 166.6
[M+H-H2O]+ 262.05378 153.8
[M+HCOO]- 324.05472 178.3
[M+CH3COO]- 338.07037 194.4
[M+Na-2H]- 300.03119 160.3
[M]+ 279.05597 166.7
[M]- 279.05707 166.7
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.