CID 6455083

Einecs 265-656-4

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₄

SMILES

COC(=O)N1C2C3CC(C2N1C(=O)OC)C=C3

InChI

InChI=1S/C11H14N2O4/c1-16-10(14)12-8-6-3-4-7(5-6)9(8)13(12)11(15)17-2/h3-4,6-9H,5H2,1-2H3

InChIKey

WITQEHXYNZSTPS-UHFFFAOYSA-N

Compound name

dimethyl 3,4-diazatricyclo[4.2.1.02,5]non-7-ene-3,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.09535 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.102626	152.1
[M+Na]+	261.084568	158.9
[M-H]-	237.088074	153.9
[M+NH4]+	256.129173	167.0
[M+K]+	277.058508	161.2
[M+H-H2O]+	221.092610	142.4
[M+HCOO]-	283.093551	168.5
[M+CH3COO]-	297.109201	194.5
[M+Na-2H]-	259.070016	152.8
[M]+	238.09480142	165.0
[M]-	238.09589858	165.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.