CID 24209010

853330-31-1

Structural Information

Molecular Formula
C19H24N2O3S
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=NC(=CS3)C)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C19H24N2O3S/c1-6-24-18(23)14-11(3)21-12-7-19(4,5)8-13(22)15(12)16(14)17-20-10(2)9-25-17/h9,16,21H,6-8H2,1-5H3
InChIKey
KNARYBUGTLPSNR-UHFFFAOYSA-N
Compound name
ethyl 2,7,7-trimethyl-4-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.15076 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15804 184.3
[M+Na]+ 383.13998 193.1
[M-H]- 359.14348 188.2
[M+NH4]+ 378.18458 199.8
[M+K]+ 399.11392 187.9
[M+H-H2O]+ 343.14802 177.9
[M+HCOO]- 405.14896 194.1
[M+CH3COO]- 419.16461 213.5
[M+Na-2H]- 381.12543 181.1
[M]+ 360.15021 187.3
[M]- 360.15131 187.3
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.