CID 6447748

2-(2-(3,4-dimethoxyphenyl)ethenyl)-4-thiazolecarboxylic acid

Structural Information

Molecular Formula
C14H13NO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=CS2)C(=O)O)OC
InChI
InChI=1S/C14H13NO4S/c1-18-11-5-3-9(7-12(11)19-2)4-6-13-15-10(8-20-13)14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKey
FCTOWXHAYWTGEX-GQCTYLIASA-N
Compound name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05652 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 164.6
[M+Na]+ 314.04574 173.6
[M-H]- 290.04924 169.6
[M+NH4]+ 309.09034 180.7
[M+K]+ 330.01968 169.7
[M+H-H2O]+ 274.05378 157.7
[M+HCOO]- 336.05472 182.2
[M+CH3COO]- 350.07037 195.9
[M+Na-2H]- 312.03119 163.8
[M]+ 291.05597 170.3
[M]- 291.05707 170.3
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.