CID 6450684

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

Structural Information

Molecular Formula
C20H15NO4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC(=C(S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C20H15NO4S/c22-19(23)11-17-20(14-4-2-1-3-5-14)21-18(26-17)9-7-13-6-8-15-16(10-13)25-12-24-15/h1-10H,11-12H2,(H,22,23)/b9-7+
InChIKey
OLKKPXSWVVFUGO-VQHVLOKHSA-N
Compound name
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07217 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07945 182.8
[M+Na]+ 388.06139 196.0
[M+NH4]+ 383.10599 190.2
[M+K]+ 404.03533 191.3
[M-H]- 364.06489 189.7
[M+Na-2H]- 386.04684 188.2
[M]+ 365.07162 187.1
[M]- 365.07272 187.1
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.