PubChemLite - 634896-60-9 (C25H21FN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C/C4=CC=C(C=C4)F

InChI

InChI=1S/C25H21FN4O2/c1-17-2-4-19(5-3-17)16-32-22-12-8-20(9-13-22)23-14-24(29-28-23)25(31)30-27-15-18-6-10-21(26)11-7-18/h2-15H,16H2,1H3,(H,28,29)(H,30,31)/b27-15+

InChIKey

WTIAISCFVKEITQ-JFLMPSFJSA-N

Compound name

N-[(E)-(4-fluorophenyl)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]+	429.17214	202.2
[M+Na]+	451.15408	208.2
[M-H]-	427.15758	211.3
[M+NH4]+	446.19868	209.5
[M+K]+	467.12802	200.6
[M+H-H2O]+	411.16212	189.0
[M+HCOO]-	473.16306	224.0
[M+CH3COO]-	487.17871	210.5
[M+Na-2H]-	449.13953	203.2
[M]+	428.16431	201.4
[M]-	428.16541	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17214

202.2

[M+Na]+

451.15408

208.2

[M-H]-

427.15758

211.3

[M+NH4]+

446.19868

209.5

[M+K]+

467.12802

200.6

[M+H-H2O]+

411.16212

189.0

[M+HCOO]-

473.16306

224.0

[M+CH3COO]-

487.17871

210.5

[M+Na-2H]-

449.13953

203.2

[M]+

428.16431

201.4

[M]-

428.16541

201.4

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

634896-60-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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