CID 706422

371136-31-1

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₃

SMILES

CCN1C2=C(C=C(C1=N)C(=O)OCC)C(=O)N3C=CC=C(C3=N2)C

InChI

InChI=1S/C17H18N4O3/c1-4-20-13(18)11(17(23)24-5-2)9-12-15(20)19-14-10(3)7-6-8-21(14)16(12)22/h6-9,18H,4-5H2,1-3H3

InChIKey

UHRPDAQXTSJHDS-UHFFFAOYSA-N

Compound name

ethyl 7-ethyl-6-imino-11-methyl-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: 326.13788 Da
Monoisotopic Mass: 1.2
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]+	327.145156	177.0
[M+Na]+	349.127098	189.4
[M-H]-	325.130604	179.8
[M+NH4]+	344.171703	189.6
[M+K]+	365.101038	183.8
[M+H-H2O]+	309.135140	167.5
[M+HCOO]-	371.136081	196.6
[M+CH3COO]-	385.151731	215.1
[M+Na-2H]-	347.112546	183.2
[M]+	326.13733142	183.1
[M]-	326.13842858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.