CID 202803

13337-64-9

Structural Information

Molecular Formula
C21H25NO3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C21H25NO3/c1-5-25-20(24)17-13(2)22-15-11-21(3,4)12-16(23)19(15)18(17)14-9-7-6-8-10-14/h6-10,18,22H,5,11-12H2,1-4H3
InChIKey
BHUYANTVBSTZDM-UHFFFAOYSA-N
Compound name
ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

339.18344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 182.3
[M+Na]+ 362.17266 189.4
[M-H]- 338.17616 186.9
[M+NH4]+ 357.21726 197.0
[M+K]+ 378.14660 184.4
[M+H-H2O]+ 322.18070 174.0
[M+HCOO]- 384.18164 196.7
[M+CH3COO]- 398.19729 212.2
[M+Na-2H]- 360.15811 182.9
[M]+ 339.18289 181.3
[M]- 339.18399 181.3
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.