CID 6447756

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

Structural Information

Molecular Formula
C15H15NO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=CS2)CC(=O)O)OC
InChI
InChI=1S/C15H15NO4S/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-11(9-21-14)8-15(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)/b6-4+
InChIKey
QPBRIFLLCNJBFS-GQCTYLIASA-N
Compound name
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07217 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07945 169.0
[M+Na]+ 328.06139 177.6
[M-H]- 304.06489 173.9
[M+NH4]+ 323.10599 184.6
[M+K]+ 344.03533 173.4
[M+H-H2O]+ 288.06943 162.0
[M+HCOO]- 350.07037 186.2
[M+CH3COO]- 364.08602 198.9
[M+Na-2H]- 326.04684 167.7
[M]+ 305.07162 175.1
[M]- 305.07272 175.1
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.