CID 3151425

510762-57-9

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₄

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)OC)C(=O)N3C=CC=CC3=N2

InChI

InChI=1S/C17H18N4O4/c1-24-9-5-8-21-14(18)11(17(23)25-2)10-12-15(21)19-13-6-3-4-7-20(13)16(12)22/h3-4,6-7,10,18H,5,8-9H2,1-2H3

InChIKey

ZJQBVHBJLJWNKA-UHFFFAOYSA-N

Compound name

methyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.1328 Da
Monoisotopic Mass: 0.3
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]+	343.140076	178.9
[M+Na]+	365.122018	190.0
[M-H]-	341.125524	181.3
[M+NH4]+	360.166623	190.4
[M+K]+	381.095958	185.1
[M+H-H2O]+	325.130060	168.8
[M+HCOO]-	387.131001	198.7
[M+CH3COO]-	401.146651	216.0
[M+Na-2H]-	363.107466	186.0
[M]+	342.13225142	185.9
[M]-	342.13334858	185.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.