PubChemLite - C.i. disperse blue 79 (cl/methoxy) (C23H25ClN6O10)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C23H25ClN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)

InChIKey

VRTQJBZLCYJJCI-UHFFFAOYSA-N

Compound name

2-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]ethyl acetate

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]+	581.13938	240.8
[M+Na]+	603.12132	256.8
[M-H]-	579.12482	257.5
[M+NH4]+	598.16592	258.2
[M+K]+	619.09526	248.4
[M+H-H2O]+	563.12936	230.9
[M+HCOO]-	625.13030	253.2
[M+CH3COO]-	639.14595	256.0
[M+Na-2H]-	601.10677	234.8
[M]+	580.13155	230.4
[M]-	580.13265	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.13938

240.8

[M+Na]+

603.12132

256.8

[M-H]-

579.12482

257.5

[M+NH4]+

598.16592

258.2

[M+K]+

619.09526

248.4

[M+H-H2O]+

563.12936

230.9

[M+HCOO]-

625.13030

253.2

[M+CH3COO]-

639.14595

256.0

[M+Na-2H]-

601.10677

234.8

[M]+

580.13155

230.4

[M]-

580.13265

230.4

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

C.i. disperse blue 79 (cl/methoxy)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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