CID 6450638

4-(4-bromophenyl)-2-(2-phenylethenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C19H14BrNO2S
SMILES
C1=CC=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H14BrNO2S/c20-15-9-7-14(8-10-15)19-16(12-18(22)23)24-17(21-19)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)/b11-6+
InChIKey
CMDURCMMRHEMPA-IZZDOVSWSA-N
Compound name
2-[4-(4-bromophenyl)-2-[(E)-2-phenylethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.99286 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.00014 179.2
[M+Na]+ 421.98208 190.9
[M-H]- 397.98558 189.4
[M+NH4]+ 417.02668 194.8
[M+K]+ 437.95602 176.7
[M+H-H2O]+ 381.99012 178.3
[M+HCOO]- 443.99106 194.3
[M+CH3COO]- 458.00671 191.9
[M+Na-2H]- 419.96753 179.9
[M]+ 398.99231 199.9
[M]- 398.99341 199.9
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.