PubChemLite - Brn 0950130 (C26H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(C(=C(C=C3)OC)OC)C(=O)N4CCN(CC4)C

InChI

InChI=1S/C26H31N5O4/c1-18-23(26(33)31(29(18)3)20-9-7-6-8-10-20)27-17-19-11-12-21(34-4)24(35-5)22(19)25(32)30-15-13-28(2)14-16-30/h6-12,17H,13-16H2,1-5H3

InChIKey

QFGYJIAZJIJYOV-UHFFFAOYSA-N

Compound name

4-[[3,4-dimethoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-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]+	478.24488	219.3
[M+Na]+	500.22682	226.4
[M-H]-	476.23032	228.7
[M+NH4]+	495.27142	223.6
[M+K]+	516.20076	220.7
[M+H-H2O]+	460.23486	206.0
[M+HCOO]-	522.23580	235.6
[M+CH3COO]-	536.25145	244.1
[M+Na-2H]-	498.21227	214.3
[M]+	477.23705	222.5
[M]-	477.23815	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.24488

219.3

[M+Na]+

500.22682

226.4

[M-H]-

476.23032

228.7

[M+NH4]+

495.27142

223.6

[M+K]+

516.20076

220.7

[M+H-H2O]+

460.23486

206.0

[M+HCOO]-

522.23580

235.6

[M+CH3COO]-

536.25145

244.1

[M+Na-2H]-

498.21227

214.3

[M]+

477.23705

222.5

[M]-

477.23815

222.5

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

Brn 0950130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe