PubChemLite - 302918-58-7 (C28H22N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C/C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C28H22N4O2/c33-28(32-29-18-23-11-6-10-21-9-4-5-12-25(21)23)27-17-26(30-31-27)22-13-15-24(16-14-22)34-19-20-7-2-1-3-8-20/h1-18H,19H2,(H,30,31)(H,32,33)/b29-18+

InChIKey

DEOLLYZAGNPFSI-RDRPBHBLSA-N

Compound name

N-[(E)-naphthalen-1-ylmethylideneamino]-3-(4-phenylmethoxyphenyl)-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]+	447.18158	205.8
[M+Na]+	469.16352	211.5
[M-H]-	445.16702	216.6
[M+NH4]+	464.20812	212.7
[M+K]+	485.13746	203.2
[M+H-H2O]+	429.17156	192.8
[M+HCOO]-	491.17250	228.3
[M+CH3COO]-	505.18815	213.8
[M+Na-2H]-	467.14897	210.5
[M]+	446.17375	206.3
[M]-	446.17485	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.18158

205.8

[M+Na]+

469.16352

211.5

[M-H]-

445.16702

216.6

[M+NH4]+

464.20812

212.7

[M+K]+

485.13746

203.2

[M+H-H2O]+

429.17156

192.8

[M+HCOO]-

491.17250

228.3

[M+CH3COO]-

505.18815

213.8

[M+Na-2H]-

467.14897

210.5

[M]+

446.17375

206.3

[M]-

446.17485

206.3

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

302918-58-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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