CID 6447755

4-thiazoleacetic acid, 2-(2-(3,4,5-trimethoxyphenyl)ethenyl)-

Structural Information

Molecular Formula
C16H17NO5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C16H17NO5S/c1-20-12-6-10(7-13(21-2)16(12)22-3)4-5-14-17-11(9-23-14)8-15(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/b5-4+
InChIKey
RGVOQBGKARQUBU-SNAWJCMRSA-N
Compound name
2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08273 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.090006 175.9
[M+Na]+ 358.071948 184.5
[M-H]- 334.075454 180.8
[M+NH4]+ 353.116553 190.3
[M+K]+ 374.045888 180.8
[M+H-H2O]+ 318.079990 168.7
[M+HCOO]- 380.080931 192.9
[M+CH3COO]- 394.096581 205.2
[M+Na-2H]- 356.057396 173.7
[M]+ 335.08218142 184.1
[M]- 335.08327858 184.1
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.