PubChemLite - Einecs 274-828-8 (C22H24N6O9)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)N(CCC(=O)OC)CCC(=O)OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H24N6O9/c1-14(29)23-19-12-15(26(10-8-21(30)36-2)11-9-22(31)37-3)4-6-17(19)24-25-18-7-5-16(27(32)33)13-20(18)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)

InChIKey

FIIPIQBWGBRMTN-UHFFFAOYSA-N

Compound name

methyl 3-[3-acetamido-4-[(2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate

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]+	517.16774	232.7
[M+Na]+	539.14968	249.6
[M-H]-	515.15318	247.9
[M+NH4]+	534.19428	248.7
[M+K]+	555.12362	239.3
[M+H-H2O]+	499.15772	222.6
[M+HCOO]-	561.15866	245.5
[M+CH3COO]-	575.17431	245.8
[M+Na-2H]-	537.13513	227.2
[M]+	516.15991	220.2
[M]-	516.16101	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.16774

232.7

[M+Na]+

539.14968

249.6

[M-H]-

515.15318

247.9

[M+NH4]+

534.19428

248.7

[M+K]+

555.12362

239.3

[M+H-H2O]+

499.15772

222.6

[M+HCOO]-

561.15866

245.5

[M+CH3COO]-

575.17431

245.8

[M+Na-2H]-

537.13513

227.2

[M]+

516.15991

220.2

[M]-

516.16101

220.2

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

Einecs 274-828-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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