CID 6450676

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

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]+ 416.07178 196.2
[M+Na]+ 438.05372 205.7
[M-H]- 414.05722 204.4
[M+NH4]+ 433.09832 208.1
[M+K]+ 454.02766 198.6
[M+H-H2O]+ 398.06176 188.6
[M+HCOO]- 460.06270 208.2
[M+CH3COO]- 474.07835 218.6
[M+Na-2H]- 436.03917 192.6
[M]+ 415.06395 204.7
[M]- 415.06505 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.