882037-62-9 (C27H25N5O3)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=O)C(=O)NC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H25N5O3/c1-2-17-35-24-15-13-20(14-16-24)25-21(19-32(31-25)23-11-7-4-8-12-23)18-28-30-27(34)26(33)29-22-9-5-3-6-10-22/h3-16,18-19H,2,17H2,1H3,(H,29,33)(H,30,34)/b28-18+

InChIKey

ZTYGGXBDAQVFOJ-MTDXEUNCSA-N

Compound name

N-phenyl-N'-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

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]+	468.203016	211.9
[M+Na]+	490.184958	215.3
[M-H]-	466.188464	223.1
[M+NH4]+	485.229563	217.5
[M+K]+	506.158898	209.6
[M+H-H2O]+	450.193000	198.7
[M+HCOO]-	512.193941	236.0
[M+CH3COO]-	526.209591	241.7
[M+Na-2H]-	488.170406	213.7
[M]+	467.19519142	213.3
[M]-	467.19628858	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.203016

211.9

[M+Na]+

490.184958

215.3

[M-H]-

466.188464

223.1

[M+NH4]+

485.229563

217.5

[M+K]+

506.158898

209.6

[M+H-H2O]+

450.193000

198.7

[M+HCOO]-

512.193941

236.0

[M+CH3COO]-

526.209591

241.7

[M+Na-2H]-

488.170406

213.7

[M]+

467.19519142

213.3

[M]-

467.19628858

213.3

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

882037-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe