CID 6450675

2-(2-(3,4-dimethoxyphenyl)ethenyl)-4-(4-fluorophenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C21H18FNO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)F)OC
InChI
InChI=1S/C21H18FNO4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-19-23-21(18(28-19)12-20(24)25)14-5-7-15(22)8-6-14/h3-11H,12H2,1-2H3,(H,24,25)/b10-4+
InChIKey
HIAQYWLYAACFFU-ONNFQVAWSA-N
Compound name
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09406 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10134 192.8
[M+Na]+ 422.08328 201.7
[M-H]- 398.08678 199.6
[M+NH4]+ 417.12788 204.3
[M+K]+ 438.05722 195.4
[M+H-H2O]+ 382.09132 183.5
[M+HCOO]- 444.09226 208.3
[M+CH3COO]- 458.10791 217.7
[M+Na-2H]- 420.06873 189.0
[M]+ 399.09351 198.1
[M]- 399.09461 198.1
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.