PubChemLite - 4-{2,4-bis[(3-nitrobenzoyl)amino]phenoxy}phthalic acid (C28H18N4O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)

InChIKey

VFYAZSTYKPFSFL-UHFFFAOYSA-N

Compound name

4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

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]+	587.10448	225.3
[M+Na]+	609.08642	221.6
[M-H]-	585.08992	233.8
[M+NH4]+	604.13102	221.4
[M+K]+	625.06036	213.2
[M+H-H2O]+	569.09446	220.4
[M+HCOO]-	631.09540	243.4
[M+CH3COO]-	645.11105	243.6
[M+Na-2H]-	607.07187	258.1
[M]+	586.09665	221.1
[M]-	586.09775	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.10448

225.3

[M+Na]+

609.08642

221.6

[M-H]-

585.08992

233.8

[M+NH4]+

604.13102

221.4

[M+K]+

625.06036

213.2

[M+H-H2O]+

569.09446

220.4

[M+HCOO]-

631.09540

243.4

[M+CH3COO]-

645.11105

243.6

[M+Na-2H]-

607.07187

258.1

[M]+

586.09665

221.1

[M]-

586.09775

221.1

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

4-{2,4-bis[(3-nitrobenzoyl)amino]phenoxy}phthalic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe