CID 6450674

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

Structural Information

Molecular Formula
C21H19NO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=CC=C3)OC
InChI
InChI=1S/C21H19NO4S/c1-25-16-10-8-14(12-17(16)26-2)9-11-19-22-21(15-6-4-3-5-7-15)18(27-19)13-20(23)24/h3-12H,13H2,1-2H3,(H,23,24)/b11-9+
InChIKey
ORUILTIMKGCFCE-PKNBQFBNSA-N
Compound name
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1035 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 190.5
[M+Na]+ 404.09272 198.5
[M-H]- 380.09622 198.4
[M+NH4]+ 399.13732 202.6
[M+K]+ 420.06666 192.7
[M+H-H2O]+ 364.10076 182.0
[M+HCOO]- 426.10170 207.1
[M+CH3COO]- 440.11735 213.9
[M+Na-2H]- 402.07817 187.9
[M]+ 381.10295 196.3
[M]- 381.10405 196.3
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.