PubChemLite - Einecs 272-651-0 (C19H22N6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC)NCC(COC)O

InChI

InChI=1S/C19H22N6O8/c1-11(26)21-15-7-17(20-9-13(27)10-32-2)19(33-3)8-16(15)23-22-14-5-4-12(24(28)29)6-18(14)25(30)31/h4-8,13,20,27H,9-10H2,1-3H3,(H,21,26)

InChIKey

AQXNELWSQUVQKO-UHFFFAOYSA-N

Compound name

N-[2-[(2,4-dinitrophenyl)diazenyl]-5-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxyphenyl]acetamide

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]+	463.15718	200.2
[M+Na]+	485.13912	247.7
[M-H]-	461.14262	244.6
[M+NH4]+	480.18372	241.4
[M+K]+	501.11306	192.2
[M+H-H2O]+	445.14716	197.5
[M+HCOO]-	507.14810	247.8
[M+CH3COO]-	521.16375	234.0
[M+Na-2H]-	483.12457	206.6
[M]+	462.14935	218.7
[M]-	462.15045	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15718

200.2

[M+Na]+

485.13912

247.7

[M-H]-

461.14262

244.6

[M+NH4]+

480.18372

241.4

[M+K]+

501.11306

192.2

[M+H-H2O]+

445.14716

197.5

[M+HCOO]-

507.14810

247.8

[M+CH3COO]-

521.16375

234.0

[M+Na-2H]-

483.12457

206.6

[M]+

462.14935

218.7

[M]-

462.15045

218.7

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

Einecs 272-651-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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