CID 139534352

2377643-37-1

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

CC1=C(C=C(C=C1)C(=O)O)N2CCC(=O)NC2=O

InChI

InChI=1S/C12H12N2O4/c1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18)

InChIKey

NXRZIUASGSMTJJ-UHFFFAOYSA-N

Compound name

3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 48
Patents: 248.07971 Da
Monoisotopic Mass: 0.5
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]+	249.086986	153.9
[M+Na]+	271.068928	161.4
[M-H]-	247.072434	155.4
[M+NH4]+	266.113533	166.9
[M+K]+	287.042868	157.6
[M+H-H2O]+	231.076970	146.1
[M+HCOO]-	293.077911	169.3
[M+CH3COO]-	307.093561	189.2
[M+Na-2H]-	269.054376	155.2
[M]+	248.07916142	150.0
[M]-	248.08025858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe