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

literature stripe

Patent stripe

patents stripe