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]+ 292.10021 165.6
[M+Na]+ 314.08215 175.4
[M-H]- 290.08565 172.2
[M+NH4]+ 309.12675 182.9
[M+K]+ 330.05609 172.1
[M+H-H2O]+ 274.09019 158.6
[M+HCOO]- 336.09113 183.9
[M+CH3COO]- 350.10678 201.9
[M+Na-2H]- 312.06760 163.9
[M]+ 291.09238 173.3
[M]- 291.09348 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.