CID 45051380

853331-92-7

Structural Information

Molecular Formula
C19H20Cl2N2O3
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(N=C(C=C3)Cl)Cl)C(=O)OC
InChI
InChI=1S/C19H20Cl2N2O3/c1-9-14(18(25)26-4)15(10-5-6-13(20)23-17(10)21)16-11(22-9)7-19(2,3)8-12(16)24/h5-6,15,22H,7-8H2,1-4H3
InChIKey
QPZQGEUNQQYGMK-UHFFFAOYSA-N
Compound name
methyl 4-(2,6-dichloropyridin-3-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

394.08508 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09236 186.3
[M+Na]+ 417.07430 197.0
[M-H]- 393.07780 189.7
[M+NH4]+ 412.11890 199.5
[M+K]+ 433.04824 190.2
[M+H-H2O]+ 377.08234 179.3
[M+HCOO]- 439.08328 190.7
[M+CH3COO]- 453.09893 219.2
[M+Na-2H]- 415.05975 185.8
[M]+ 394.08453 189.6
[M]- 394.08563 189.6
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.