CID 24212572

853312-99-9

Structural Information

Molecular Formula
C19H21ClN2O3
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=NC=C3)Cl)C(=O)OC
InChI
InChI=1S/C19H21ClN2O3/c1-10-15(18(24)25-4)16(11-5-6-21-9-12(11)20)17-13(22-10)7-19(2,3)8-14(17)23/h5-6,9,16,22H,7-8H2,1-4H3
InChIKey
DBGYTQQTKVQZJZ-UHFFFAOYSA-N
Compound name
methyl 4-(3-chloropyridin-4-yl)-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

360.12408 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13136 183.0
[M+Na]+ 383.11330 192.6
[M-H]- 359.11680 186.7
[M+NH4]+ 378.15790 196.7
[M+K]+ 399.08724 186.5
[M+H-H2O]+ 343.12134 175.0
[M+HCOO]- 405.12228 192.2
[M+CH3COO]- 419.13793 213.9
[M+Na-2H]- 381.09875 183.6
[M]+ 360.12353 184.5
[M]- 360.12463 184.5
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.