PubChemLite - Einecs 292-678-1 (C24H20ClN5O5)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)[N+](=O)[O-])C)C#N)O

InChI

InChI=1S/C24H20ClN5O5/c1-3-4-11-29-23(32)18(13-26)14(2)21(24(29)33)28-27-19-10-7-16(12-20(19)30(34)35)22(31)15-5-8-17(25)9-6-15/h5-10,12,32H,3-4,11H2,1-2H3

InChIKey

PCETZZQOJIFQOM-UHFFFAOYSA-N

Compound name

1-butyl-5-[[4-(4-chlorobenzoyl)-2-nitrophenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

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]+	494.12258	226.4
[M+Na]+	516.10452	234.8
[M-H]-	492.10802	233.3
[M+NH4]+	511.14912	230.7
[M+K]+	532.07846	224.6
[M+H-H2O]+	476.11256	213.0
[M+HCOO]-	538.11350	242.2
[M+CH3COO]-	552.12915	248.1
[M+Na-2H]-	514.08997	225.7
[M]+	493.11475	225.5
[M]-	493.11585	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.12258

226.4

[M+Na]+

516.10452

234.8

[M-H]-

492.10802

233.3

[M+NH4]+

511.14912

230.7

[M+K]+

532.07846

224.6

[M+H-H2O]+

476.11256

213.0

[M+HCOO]-

538.11350

242.2

[M+CH3COO]-

552.12915

248.1

[M+Na-2H]-

514.08997

225.7

[M]+

493.11475

225.5

[M]-

493.11585

225.5

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

Einecs 292-678-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe