CID 24212730

853328-40-2

Structural Information

Molecular Formula
C21H24ClNO4
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C(=CC=C3)OC)Cl)C(=O)OC
InChI
InChI=1S/C21H24ClNO4/c1-11-16(20(25)27-5)17(12-7-6-8-15(26-4)19(12)22)18-13(23-11)9-21(2,3)10-14(18)24/h6-8,17,23H,9-10H2,1-5H3
InChIKey
UXDAKVIHQFKNHR-UHFFFAOYSA-N
Compound name
methyl 4-(2-chloro-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.13937 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14665 190.1
[M+Na]+ 412.12859 204.4
[M+NH4]+ 407.17319 198.3
[M+K]+ 428.10253 195.3
[M-H]- 388.13209 193.0
[M+Na-2H]- 410.11404 195.6
[M]+ 389.13882 193.4
[M]- 389.13992 193.4
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.