PubChemLite - Brn 0729553 (C25H28N4O4)

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)N4CCCC4

InChI

InChI=1S/C25H28N4O4/c1-17-22(25(31)29(27(17)2)19-10-6-5-7-11-19)26-16-18-12-13-20(32-3)23(33-4)21(18)24(30)28-14-8-9-15-28/h5-7,10-13,16H,8-9,14-15H2,1-4H3

InChIKey

WAMDKQYNVFXCES-UHFFFAOYSA-N

Compound name

4-[[3,4-dimethoxy-2-(pyrrolidine-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]+	449.21834	208.4
[M+Na]+	471.20028	215.8
[M-H]-	447.20378	219.9
[M+NH4]+	466.24488	217.2
[M+K]+	487.17422	211.1
[M+H-H2O]+	431.20832	197.1
[M+HCOO]-	493.20926	229.0
[M+CH3COO]-	507.22491	236.5
[M+Na-2H]-	469.18573	203.0
[M]+	448.21051	212.9
[M]-	448.21161	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.21834

208.4

[M+Na]+

471.20028

215.8

[M-H]-

447.20378

219.9

[M+NH4]+

466.24488

217.2

[M+K]+

487.17422

211.1

[M+H-H2O]+

431.20832

197.1

[M+HCOO]-

493.20926

229.0

[M+CH3COO]-

507.22491

236.5

[M+Na-2H]-

469.18573

203.0

[M]+

448.21051

212.9

[M]-

448.21161

212.9

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

Brn 0729553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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