CID 6447755

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

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]+ 336.09001 175.9
[M+Na]+ 358.07195 184.5
[M-H]- 334.07545 180.8
[M+NH4]+ 353.11655 190.3
[M+K]+ 374.04589 180.8
[M+H-H2O]+ 318.07999 168.7
[M+HCOO]- 380.08093 192.9
[M+CH3COO]- 394.09658 205.2
[M+Na-2H]- 356.05740 173.7
[M]+ 335.08218 184.1
[M]- 335.08328 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.