CID 6450673

2-(2-(4-methoxyphenyl)ethenyl)-4-(4-methylphenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C21H19NO3S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC=C(C=C3)OC)CC(=O)O
InChI
InChI=1S/C21H19NO3S/c1-14-3-8-16(9-4-14)21-18(13-20(23)24)26-19(22-21)12-7-15-5-10-17(25-2)11-6-15/h3-12H,13H2,1-2H3,(H,23,24)/b12-7+
InChIKey
FFYFHTQFCNTHIE-KPKJPENVSA-N
Compound name
2-[2-[(E)-2-(4-methoxyphenyl)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

365.10855 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11583 187.3
[M+Na]+ 388.09777 195.7
[M-H]- 364.10127 195.2
[M+NH4]+ 383.14237 200.2
[M+K]+ 404.07171 189.2
[M+H-H2O]+ 348.10581 179.0
[M+HCOO]- 410.10675 203.8
[M+CH3COO]- 424.12240 211.8
[M+Na-2H]- 386.08322 184.5
[M]+ 365.10800 191.8
[M]- 365.10910 191.8
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.