PubChemLite - 303106-72-1 (C25H28ClFN4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C/C3=C(C=CC=C3Cl)F

InChI

InChI=1S/C25H28ClFN4O2/c1-2-3-4-5-6-7-15-33-19-13-11-18(12-14-19)23-16-24(30-29-23)25(32)31-28-17-20-21(26)9-8-10-22(20)27/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)(H,31,32)/b28-17+

InChIKey

KKEUGCQDYQEHSG-OGLMXYFKSA-N

Compound name

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-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]+	471.19576	215.0
[M+Na]+	493.17770	220.6
[M-H]-	469.18120	220.1
[M+NH4]+	488.22230	222.2
[M+K]+	509.15164	211.9
[M+H-H2O]+	453.18574	202.7
[M+HCOO]-	515.18668	231.2
[M+CH3COO]-	529.20233	238.4
[M+Na-2H]-	491.16315	213.1
[M]+	470.18793	219.1
[M]-	470.18903	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.19576

215.0

[M+Na]+

493.17770

220.6

[M-H]-

469.18120

220.1

[M+NH4]+

488.22230

222.2

[M+K]+

509.15164

211.9

[M+H-H2O]+

453.18574

202.7

[M+HCOO]-

515.18668

231.2

[M+CH3COO]-

529.20233

238.4

[M+Na-2H]-

491.16315

213.1

[M]+

470.18793

219.1

[M]-

470.18903

219.1

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

303106-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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