CID 9884549

5-thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C#N)C
InChI
InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
InChIKey
OGAZOYHQFBSRMC-UHFFFAOYSA-N
Compound name
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

138
Patents

344.11948 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 184.6
[M+Na]+ 367.10870 194.7
[M-H]- 343.11220 189.7
[M+NH4]+ 362.15330 197.8
[M+K]+ 383.08264 190.5
[M+H-H2O]+ 327.11674 170.4
[M+HCOO]- 389.11768 197.5
[M+CH3COO]- 403.13333 221.1
[M+Na-2H]- 365.09415 180.5
[M]+ 344.11893 186.4
[M]- 344.12003 186.4
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