PubChemLite - 1014689-18-9 (C24H20N4O)

Structural Information

Molecular Formula

SMILES

[2H]C1=C(C(=C\2C(=C1[2H])C(=C(C(=O)/C2=N/NC3=C(C=C(C=C3)N=NC4=CC=CC=C4C)C)[2H])[2H])[2H])[2H]

InChI

InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,27H,1-2H3/b26-25?,28-24+/i4D,5D,8D,9D,11D,14D

InChIKey

KMDLOETUWUPGMB-HKFNDDFESA-N

Compound name

(1E)-3,4,5,6,7,8-hexadeuterio-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-one

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]+	387.20868	203.6
[M+Na]+	409.19062	213.2
[M-H]-	385.19412	218.4
[M+NH4]+	404.23522	217.2
[M+K]+	425.16456	207.1
[M+H-H2O]+	369.19866	190.1
[M+HCOO]-	431.19960	233.6
[M+CH3COO]-	445.21525	245.9
[M+Na-2H]-	407.17607	206.7
[M]+	386.20085	208.2
[M]-	386.20195	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.20868

203.6

[M+Na]+

409.19062

213.2

[M-H]-

385.19412

218.4

[M+NH4]+

404.23522

217.2

[M+K]+

425.16456

207.1

[M+H-H2O]+

369.19866

190.1

[M+HCOO]-

431.19960

233.6

[M+CH3COO]-

445.21525

245.9

[M+Na-2H]-

407.17607

206.7

[M]+

386.20085

208.2

[M]-

386.20195

208.2

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

1014689-18-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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