PubChemLite - 634896-04-1 (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=C(C=C5)Cl

InChI

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

InChIKey

JVFLAYVPPUVJTD-OCSSWDANSA-N

Compound name

3-[4-[(4-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.

634896-04-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe