CID 6450686

2-(2-(1,3-benzodioxol-5-yl)ethenyl)-4-(4-chlorophenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H14ClNO4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC(=C(S3)CC(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H14ClNO4S/c21-14-5-3-13(4-6-14)20-17(10-19(23)24)27-18(22-20)8-2-12-1-7-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,23,24)/b8-2+
InChIKey
CSHWUZXLULVSRR-KRXBUXKQSA-N
Compound name
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0332 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.04048 190.1
[M+Na]+ 422.02242 204.4
[M+NH4]+ 417.06702 197.8
[M+K]+ 437.99636 198.9
[M-H]- 398.02592 197.1
[M+Na-2H]- 420.00787 195.2
[M]+ 399.03265 194.9
[M]- 399.03375 194.9
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.