CID 6447741

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

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]+ 276.032516 159.2
[M+Na]+ 298.014458 168.9
[M-H]- 274.017964 166.6
[M+NH4]+ 293.059063 176.1
[M+K]+ 313.988398 167.4
[M+H-H2O]+ 258.022500 154.6
[M+HCOO]- 320.023441 175.0
[M+CH3COO]- 334.039091 172.0
[M+Na-2H]- 295.999906 160.3
[M]+ 275.02469142 163.9
[M]- 275.02578858 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.