CID 3103213

292853-20-4

Structural Information

Molecular Formula
C20H22BrNO3
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)Br)C(=O)OC
InChI
InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-5-7-13(21)8-6-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3
InChIKey
ZHIJKDDTEPLFKW-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromophenyl)-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

2
Patents

403.0783 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08558 186.5
[M+Na]+ 426.06752 197.0
[M-H]- 402.07102 193.8
[M+NH4]+ 421.11212 202.6
[M+K]+ 442.04146 184.7
[M+H-H2O]+ 386.07556 185.2
[M+HCOO]- 448.07650 199.1
[M+CH3COO]- 462.09215 218.4
[M+Na-2H]- 424.05297 187.9
[M]+ 403.07775 204.4
[M]- 403.07885 204.4
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

patents stripe