CID 6450677

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

Structural Information

Molecular Formula
C21H18BrNO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br)OC
InChI
InChI=1S/C21H18BrNO4S/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
BKUCFGPQJKZBMH-ONNFQVAWSA-N
Compound name
2-[4-(4-bromophenyl)-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

459.01398 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.02126 192.8
[M+Na]+ 482.00320 204.2
[M-H]- 458.00670 203.1
[M+NH4]+ 477.04780 206.1
[M+K]+ 497.97714 191.1
[M+H-H2O]+ 442.01124 191.2
[M+HCOO]- 504.01218 207.4
[M+CH3COO]- 518.02783 222.6
[M+Na-2H]- 479.98865 191.6
[M]+ 459.01343 217.3
[M]- 459.01453 217.3
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.