CID 6450658

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

Structural Information

Molecular Formula
C20H16BrNO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC=C(C=C3)Br)CC(=O)O
InChI
InChI=1S/C20H16BrNO2S/c1-13-2-7-15(8-3-13)20-17(12-19(23)24)25-18(22-20)11-6-14-4-9-16(21)10-5-14/h2-11H,12H2,1H3,(H,23,24)/b11-6+
InChIKey
CHUBEWNHLVUNPR-IZZDOVSWSA-N
Compound name
2-[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.0085 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.01578 183.2
[M+Na]+ 435.99772 195.2
[M-H]- 412.00122 193.6
[M+NH4]+ 431.04232 198.5
[M+K]+ 451.97166 180.9
[M+H-H2O]+ 396.00576 182.3
[M+HCOO]- 458.00670 198.0
[M+CH3COO]- 472.02235 195.8
[M+Na-2H]- 433.98317 182.8
[M]+ 413.00795 204.6
[M]- 413.00905 204.6
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.