CID 9571042

Itameline

Structural Information

Molecular Formula
C14H15ClN2O3
SMILES
CO/N=C/C1=CCCN(C1)C(=O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H15ClN2O3/c1-19-16-9-11-3-2-8-17(10-11)14(18)20-13-6-4-12(15)5-7-13/h3-7,9H,2,8,10H2,1H3/b16-9+
InChIKey
CTVQNEVLCGSTKL-CXUHLZMHSA-N
Compound name
(4-chlorophenyl) 5-[(E)-methoxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

505
Patents

294.07712 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.084396 164.8
[M+Na]+ 317.066338 171.8
[M-H]- 293.069844 170.9
[M+NH4]+ 312.110943 179.9
[M+K]+ 333.040278 168.2
[M+H-H2O]+ 277.074380 156.5
[M+HCOO]- 339.075321 183.0
[M+CH3COO]- 353.090971 202.1
[M+Na-2H]- 315.051786 168.7
[M]+ 294.07657142 167.6
[M]- 294.07766858 167.6
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

patents stripe