PubChemLite - Dimethyl 5-[(dioxo[?]yl)carbamoylamino]benzene-1,3-dicarboxylate (C23H16N2O8)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)NC2=C3C=CC=C4C3=C(C=C2)C(=O)OC4=O)C(=O)OC

InChI

InChI=1S/C23H16N2O8/c1-31-19(26)11-8-12(20(27)32-2)10-13(9-11)24-23(30)25-17-7-6-16-18-14(17)4-3-5-15(18)21(28)33-22(16)29/h3-10H,1-2H3,(H2,24,25,30)

InChIKey

SEXRAUXVDZBRET-UHFFFAOYSA-N

Compound name

dimethyl 5-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)carbamoylamino]benzene-1,3-dicarboxylate

Related CIDs

2D Structure

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]+	449.09795	200.3
[M+Na]+	471.07989	206.0
[M-H]-	447.08339	208.6
[M+NH4]+	466.12449	208.7
[M+K]+	487.05383	206.1
[M+H-H2O]+	431.08793	190.3
[M+HCOO]-	493.08887	218.0
[M+CH3COO]-	507.10452	239.1
[M+Na-2H]-	469.06534	203.5
[M]+	448.09012	206.2
[M]-	448.09122	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.09795

200.3

[M+Na]+

471.07989

206.0

[M-H]-

447.08339

208.6

[M+NH4]+

466.12449

208.7

[M+K]+

487.05383

206.1

[M+H-H2O]+

431.08793

190.3

[M+HCOO]-

493.08887

218.0

[M+CH3COO]-

507.10452

239.1

[M+Na-2H]-

469.06534

203.5

[M]+

448.09012

206.2

[M]-

448.09122

206.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dimethyl 5-[(dioxo[?]yl)carbamoylamino]benzene-1,3-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe