CID 22641

6266-58-6

Structural Information

Molecular Formula

C₁₆H₁₆N₄O₄

SMILES

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCOC(=O)C

InChI

InChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)

InChIKey

PVRDHKBVCDWVPD-UHFFFAOYSA-N

Compound name

2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 3
Patents: 328.11716 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]+	329.12444	177.1
[M+Na]+	351.10638	192.1
[M+NH4]+	346.15098	181.7
[M+K]+	367.08032	186.4
[M-H]-	327.10988	176.3
[M+Na-2H]-	349.09183	180.4
[M]+	328.11661	178.8
[M]-	328.11771	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe