PubChemLite - 634896-53-0 (C27H26N4O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)/C=N/NC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C

InChI

InChI=1S/C27H26N4O2/c1-3-20-8-10-21(11-9-20)17-28-31-27(32)26-16-25(29-30-26)23-12-14-24(15-13-23)33-18-22-6-4-19(2)5-7-22/h4-17H,3,18H2,1-2H3,(H,29,30)(H,31,32)/b28-17+

InChIKey

OBUQZADHTMPPKG-OGLMXYFKSA-N

Compound name

N-[(E)-(4-ethylphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

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]+	439.21285	208.1
[M+Na]+	461.19479	213.0
[M-H]-	437.19829	218.1
[M+NH4]+	456.23939	215.0
[M+K]+	477.16873	205.6
[M+H-H2O]+	421.20283	195.4
[M+HCOO]-	483.20377	230.2
[M+CH3COO]-	497.21942	216.0
[M+Na-2H]-	459.18024	208.6
[M]+	438.20502	208.7
[M]-	438.20612	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21285

208.1

[M+Na]+

461.19479

213.0

[M-H]-

437.19829

218.1

[M+NH4]+

456.23939

215.0

[M+K]+

477.16873

205.6

[M+H-H2O]+

421.20283

195.4

[M+HCOO]-

483.20377

230.2

[M+CH3COO]-

497.21942

216.0

[M+Na-2H]-

459.18024

208.6

[M]+

438.20502

208.7

[M]-

438.20612

208.7

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

634896-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe