CID 6450688

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

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]+ 380.095106 189.6
[M+Na]+ 402.077048 198.8
[M-H]- 378.080554 200.2
[M+NH4]+ 397.121653 202.3
[M+K]+ 418.050988 195.3
[M+H-H2O]+ 362.085090 183.8
[M+HCOO]- 424.086031 204.2
[M+CH3COO]- 438.101681 200.6
[M+Na-2H]- 400.062496 187.4
[M]+ 379.08728142 195.3
[M]- 379.08837858 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.