CID 6450643

4-(4-bromophenyl)-2-(2-(2-fluorophenyl)ethenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C19H13BrFNO2S
SMILES
C1=CC=C(C(=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br)F
InChI
InChI=1S/C19H13BrFNO2S/c20-14-8-5-13(6-9-14)19-16(11-18(23)24)25-17(22-19)10-7-12-3-1-2-4-15(12)21/h1-10H,11H2,(H,23,24)/b10-7+
InChIKey
GMDCVSVLRBHVJZ-JXMROGBWSA-N
Compound name
2-[4-(4-bromophenyl)-2-[(E)-2-(2-fluorophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.98343 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.99071 182.0
[M+Na]+ 439.97265 186.0
[M+NH4]+ 435.01725 185.5
[M+K]+ 455.94659 184.3
[M-H]- 415.97615 183.7
[M+Na-2H]- 437.95810 186.1
[M]+ 416.98288 182.2
[M]- 416.98398 182.2
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.