CID 6450648

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

Structural Information

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

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.99071 182.6
[M+Na]+ 439.97265 195.0
[M-H]- 415.97615 191.8
[M+NH4]+ 435.01725 197.6
[M+K]+ 455.94659 180.4
[M+H-H2O]+ 399.98069 180.9
[M+HCOO]- 461.98163 196.7
[M+CH3COO]- 475.99728 194.9
[M+Na-2H]- 437.95810 182.0
[M]+ 416.98288 202.7
[M]- 416.98398 202.7
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.