CID 24212884

853333-91-2

Structural Information

Molecular Formula
C20H21ClFNO3
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C20H21ClFNO3/c1-10-16(19(25)26-4)17(12-6-5-11(22)7-13(12)21)18-14(23-10)8-20(2,3)9-15(18)24/h5-7,17,23H,8-9H2,1-4H3
InChIKey
LLAVYNCRKPBOEK-UHFFFAOYSA-N
Compound name
methyl 4-(2-chloro-4-fluorophenyl)-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

377.1194 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12668 185.1
[M+Na]+ 400.10862 195.4
[M-H]- 376.11212 189.1
[M+NH4]+ 395.15322 199.9
[M+K]+ 416.08256 188.8
[M+H-H2O]+ 360.11666 177.4
[M+HCOO]- 422.11760 194.4
[M+CH3COO]- 436.13325 218.1
[M+Na-2H]- 398.09407 184.1
[M]+ 377.11885 186.1
[M]- 377.11995 186.1
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.