CID 54017

Pan-w-50

Structural Information

Molecular Formula
C19H23N2O4
SMILES
CCOC(=O)C1=C(N=C(C(=C1C2=CC=[N+](C=C2)C)C(=O)OCC)C)C
InChI
InChI=1S/C19H23N2O4/c1-6-24-18(22)15-12(3)20-13(4)16(19(23)25-7-2)17(15)14-8-10-21(5)11-9-14/h8-11H,6-7H2,1-5H3/q+1
InChIKey
GQRYUCHTCYUWCH-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-(1-methylpyridin-1-ium-4-yl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.16577 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17305 183.3
[M+Na]+ 366.15499 191.8
[M-H]- 342.15849 188.3
[M+NH4]+ 361.19959 194.2
[M+K]+ 382.12893 183.2
[M+H-H2O]+ 326.16303 176.5
[M+HCOO]- 388.16397 202.1
[M+CH3COO]- 402.17962 208.0
[M+Na-2H]- 364.14044 185.5
[M]+ 343.16522 188.5
[M]- 343.16632 188.5
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.