CID 6450678

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

Structural Information

Molecular Formula
C22H21NO4S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)CC(=O)O
InChI
InChI=1S/C22H21NO4S/c1-14-4-8-16(9-5-14)22-19(13-21(24)25)28-20(23-22)11-7-15-6-10-17(26-2)18(12-15)27-3/h4-12H,13H2,1-3H3,(H,24,25)/b11-7+
InChIKey
COBAULFRMHDYKV-YRNVUSSQSA-N
Compound name
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.11914 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12642 194.6
[M+Na]+ 418.10836 203.0
[M-H]- 394.11186 202.7
[M+NH4]+ 413.15296 206.4
[M+K]+ 434.08230 197.1
[M+H-H2O]+ 378.11640 186.1
[M+HCOO]- 440.11734 210.8
[M+CH3COO]- 454.13299 218.1
[M+Na-2H]- 416.09381 190.9
[M]+ 395.11859 201.2
[M]- 395.11969 201.2
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.