Brn 0948709 (C26H30N4O4)

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)N4CCCCC4

InChI

InChI=1S/C26H30N4O4/c1-18-23(26(32)30(28(18)2)20-11-7-5-8-12-20)27-17-19-13-14-21(33-3)24(34-4)22(19)25(31)29-15-9-6-10-16-29/h5,7-8,11-14,17H,6,9-10,15-16H2,1-4H3

InChIKey

VJWCABPVYMDRHV-UHFFFAOYSA-N

Compound name

4-[[3,4-dimethoxy-2-(piperidine-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]+	463.233976	214.4
[M+Na]+	485.215918	220.6
[M-H]-	461.219424	224.7
[M+NH4]+	480.260523	220.3
[M+K]+	501.189858	215.3
[M+H-H2O]+	445.223960	201.5
[M+HCOO]-	507.224901	232.1
[M+CH3COO]-	521.240551	240.1
[M+Na-2H]-	483.201366	210.1
[M]+	462.22615142	216.7
[M]-	462.22724858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.233976

214.4

[M+Na]+

485.215918

220.6

[M-H]-

461.219424

224.7

[M+NH4]+

480.260523

220.3

[M+K]+

501.189858

215.3

[M+H-H2O]+

445.223960

201.5

[M+HCOO]-

507.224901

232.1

[M+CH3COO]-

521.240551

240.1

[M+Na-2H]-

483.201366

210.1

[M]+

462.22615142

216.7

[M]-

462.22724858

216.7

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

Brn 0948709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe