CID 10904158

161798-03-4

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C=O)C
InChI
InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKey
AIQMFFCWDAIGNV-UHFFFAOYSA-N
Compound name
ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

347.11914 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 183.0
[M+Na]+ 370.10836 194.2
[M+NH4]+ 365.15296 189.0
[M+K]+ 386.08230 188.3
[M-H]- 346.11186 184.6
[M+Na-2H]- 368.09381 186.9
[M]+ 347.11859 185.4
[M]- 347.11969 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe