CID 6450657

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

Structural Information

Molecular Formula
C19H13Br2NO2S
SMILES
C1=CC(=CC=C1/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C19H13Br2NO2S/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
BSRGSJAIVQUQRC-XCVCLJGOSA-N
Compound name
2-[4-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.90338 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.91066 172.0
[M+Na]+ 499.89260 183.1
[M-H]- 475.89610 182.2
[M+NH4]+ 494.93720 186.2
[M+K]+ 515.86654 166.3
[M+H-H2O]+ 459.90064 180.2
[M+HCOO]- 521.90158 183.2
[M+CH3COO]- 535.91723 184.3
[M+Na-2H]- 497.87805 173.6
[M]+ 476.90283 208.1
[M]- 476.90393 208.1
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.