CID 3073465

149221-14-7

Structural Information

Molecular Formula
C14H15ClN2O3
SMILES
CC1CC(=CC(=O)C1C(=O)OC)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C14H15ClN2O3/c1-8-5-10(6-11(18)13(8)14(19)20-2)17-12-4-3-9(15)7-16-12/h3-4,6-8,13H,5H2,1-2H3,(H,16,17)
InChIKey
BFAOEAQFZQPPRV-UHFFFAOYSA-N
Compound name
methyl 4-[(5-chloropyridin-2-yl)amino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.07712 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08440 164.3
[M+Na]+ 317.06634 172.7
[M-H]- 293.06984 169.9
[M+NH4]+ 312.11094 179.2
[M+K]+ 333.04028 168.3
[M+H-H2O]+ 277.07438 157.0
[M+HCOO]- 339.07532 181.0
[M+CH3COO]- 353.09097 203.5
[M+Na-2H]- 315.05179 166.5
[M]+ 294.07657 166.4
[M]- 294.07767 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.