CID 6450688

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

Structural Information

Molecular Formula
C21H17NO4S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC4=C(C=C3)OCO4)CC(=O)O
InChI
InChI=1S/C21H17NO4S/c1-13-2-6-15(7-3-13)21-18(11-20(23)24)27-19(22-21)9-5-14-4-8-16-17(10-14)26-12-25-16/h2-10H,11-12H2,1H3,(H,23,24)/b9-5+
InChIKey
CTEXTBZLVSNQAM-WEVVVXLNSA-N
Compound name
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)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

379.08783 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09511 189.6
[M+Na]+ 402.07705 198.8
[M-H]- 378.08055 200.2
[M+NH4]+ 397.12165 202.3
[M+K]+ 418.05099 195.3
[M+H-H2O]+ 362.08509 183.8
[M+HCOO]- 424.08603 204.2
[M+CH3COO]- 438.10168 200.6
[M+Na-2H]- 400.06250 187.4
[M]+ 379.08728 195.3
[M]- 379.08838 195.3
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.