CID 6447752

2-(2-(4-methoxy-3-(2-propenyloxy)phenyl)ethenyl)-4-thiazoleacetic acid

Structural Information

Molecular Formula
C17H17NO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=CS2)CC(=O)O)OCC=C
InChI
InChI=1S/C17H17NO4S/c1-3-8-22-15-9-12(4-6-14(15)21-2)5-7-16-18-13(11-23-16)10-17(19)20/h3-7,9,11H,1,8,10H2,2H3,(H,19,20)/b7-5+
InChIKey
QZYDEMPUZGYWCB-FNORWQNLSA-N
Compound name
2-[2-[(E)-2-(4-methoxy-3-prop-2-enoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 177.1
[M+Na]+ 354.07705 185.0
[M-H]- 330.08055 181.6
[M+NH4]+ 349.12165 191.4
[M+K]+ 370.05099 179.8
[M+H-H2O]+ 314.08509 169.7
[M+HCOO]- 376.08603 193.8
[M+CH3COO]- 390.10168 204.0
[M+Na-2H]- 352.06250 174.8
[M]+ 331.08728 183.1
[M]- 331.08838 183.1
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.