CID 6447741

2-(3,4-(methylenedioxy)styryl)thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H9NO4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC(=CS3)C(=O)O
InChI
InChI=1S/C13H9NO4S/c15-13(16)9-6-19-12(14-9)4-2-8-1-3-10-11(5-8)18-7-17-10/h1-6H,7H2,(H,15,16)/b4-2+
InChIKey
KPFDXMKVGRYASY-DUXPYHPUSA-N
Compound name
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.02524 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03252 159.2
[M+Na]+ 298.01446 168.9
[M-H]- 274.01796 166.6
[M+NH4]+ 293.05906 176.1
[M+K]+ 313.98840 167.4
[M+H-H2O]+ 258.02250 154.6
[M+HCOO]- 320.02344 175.0
[M+CH3COO]- 334.03909 172.0
[M+Na-2H]- 295.99991 160.3
[M]+ 275.02469 163.9
[M]- 275.02579 163.9
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.