CID 6450652

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

Structural Information

Molecular Formula
C19H13BrClNO2S
SMILES
C1=CC(=CC=C1/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br)Cl
InChI
InChI=1S/C19H13BrClNO2S/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
SLVHFJZXXLSDTB-XCVCLJGOSA-N
Compound name
2-[4-(4-bromophenyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.9539 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.96118 184.0
[M+Na]+ 455.94312 197.4
[M-H]- 431.94662 194.6
[M+NH4]+ 450.98772 199.5
[M+K]+ 471.91706 181.8
[M+H-H2O]+ 415.95116 183.9
[M+HCOO]- 477.95210 194.8
[M+CH3COO]- 491.96775 196.8
[M+Na-2H]- 453.92857 183.9
[M]+ 432.95335 207.2
[M]- 432.95445 207.2
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.