PubChemLite - (s)-n-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide (C22H17Cl2FN4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)C2=C(NN=C2)C3=CNC(=C3)C(=O)N[C@H](CO)C4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1

InChIKey

YMUYGRBBEDYUOP-HXUWFJFHSA-N

Compound name

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-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]+	459.07854	200.4
[M+Na]+	481.06048	209.2
[M-H]-	457.06398	205.3
[M+NH4]+	476.10508	207.5
[M+K]+	497.03442	199.4
[M+H-H2O]+	441.06852	190.0
[M+HCOO]-	503.06946	208.1
[M+CH3COO]-	517.08511	207.8
[M+Na-2H]-	479.04593	196.7
[M]+	458.07071	201.6
[M]-	458.07181	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.07854

200.4

[M+Na]+

481.06048

209.2

[M-H]-

457.06398

205.3

[M+NH4]+

476.10508

207.5

[M+K]+

497.03442

199.4

[M+H-H2O]+

441.06852

190.0

[M+HCOO]-

503.06946

208.1

[M+CH3COO]-

517.08511

207.8

[M+Na-2H]-

479.04593

196.7

[M]+

458.07071

201.6

[M]-

458.07181

201.6

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

(s)-n-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe