CID 31264227

1-{2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

Structural Information

Molecular Formula
C15H17NO3S
SMILES
CC1=C(SC(=N1)CC2=CC(=C(C=C2)OC)OC)C(=O)C
InChI
InChI=1S/C15H17NO3S/c1-9-15(10(2)17)20-14(16-9)8-11-5-6-12(18-3)13(7-11)19-4/h5-7H,8H2,1-4H3
InChIKey
SOWOBZQEDRBXAJ-UHFFFAOYSA-N
Compound name
1-[2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.09293 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.100206 165.6
[M+Na]+ 314.082148 175.4
[M-H]- 290.085654 172.2
[M+NH4]+ 309.126753 182.9
[M+K]+ 330.056088 172.1
[M+H-H2O]+ 274.090190 158.6
[M+HCOO]- 336.091131 183.9
[M+CH3COO]- 350.106781 201.9
[M+Na-2H]- 312.067596 163.9
[M]+ 291.09238142 173.3
[M]- 291.09347858 173.3
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.