CID 6450676

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

Structural Information

Molecular Formula
C21H18ClNO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C21H18ClNO4S/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
DJFFBMJQGIDBFH-ONNFQVAWSA-N
Compound name
2-[4-(4-chlorophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0645 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.071776 196.2
[M+Na]+ 438.053718 205.7
[M-H]- 414.057224 204.4
[M+NH4]+ 433.098323 208.1
[M+K]+ 454.027658 198.6
[M+H-H2O]+ 398.061760 188.6
[M+HCOO]- 460.062701 208.2
[M+CH3COO]- 474.078351 218.6
[M+Na-2H]- 436.039166 192.6
[M]+ 415.06395142 204.7
[M]- 415.06504858 204.7
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.