CID 6450689

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

Structural Information

Molecular Formula
C19H13ClFNO2S
SMILES
C1=CC(=CC=C1/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C19H13ClFNO2S/c20-14-6-1-12(2-7-14)3-10-17-22-19(16(25-17)11-18(23)24)13-4-8-15(21)9-5-13/h1-10H,11H2,(H,23,24)/b10-3+
InChIKey
LVPYRPLBBIOFQF-XCVCLJGOSA-N
Compound name
2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.03397 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04125 183.7
[M+Na]+ 396.02319 194.0
[M-H]- 372.02669 190.5
[M+NH4]+ 391.06779 197.3
[M+K]+ 411.99713 185.3
[M+H-H2O]+ 356.03123 175.6
[M+HCOO]- 418.03217 195.0
[M+CH3COO]- 432.04782 194.2
[M+Na-2H]- 394.00864 180.8
[M]+ 373.03342 187.4
[M]- 373.03452 187.4
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.