PubChemLite - 634897-11-3 (C28H21ClN4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2/C=N/NC(=O)C3=CC(=NN3)C4=CC=C(C=C4)OCC5=CC=CC=C5Cl

InChI

InChI=1S/C28H21ClN4O2/c29-25-11-4-2-7-22(25)18-35-23-14-12-20(13-15-23)26-16-27(32-31-26)28(34)33-30-17-21-9-5-8-19-6-1-3-10-24(19)21/h1-17H,18H2,(H,31,32)(H,33,34)/b30-17+

InChIKey

FZYOPWCRWWODNN-OCSSWDANSA-N

Compound name

3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-naphthalen-1-ylmethylideneamino]-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]+	481.14258	214.8
[M+Na]+	503.12452	222.2
[M-H]-	479.12802	225.6
[M+NH4]+	498.16912	221.6
[M+K]+	519.09846	212.8
[M+H-H2O]+	463.13256	202.1
[M+HCOO]-	525.13350	232.7
[M+CH3COO]-	539.14915	222.7
[M+Na-2H]-	501.10997	218.1
[M]+	480.13475	218.4
[M]-	480.13585	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.14258

214.8

[M+Na]+

503.12452

222.2

[M-H]-

479.12802

225.6

[M+NH4]+

498.16912

221.6

[M+K]+

519.09846

212.8

[M+H-H2O]+

463.13256

202.1

[M+HCOO]-

525.13350

232.7

[M+CH3COO]-

539.14915

222.7

[M+Na-2H]-

501.10997

218.1

[M]+

480.13475

218.4

[M]-

480.13585

218.4

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

634897-11-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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