PubChemLite - Schembl14014434 (C27H21ClN4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC(=NC4=CC(=NN34)C(=O)NCCO)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H21ClN4O3/c28-20-10-6-18(7-11-20)23-16-25(32-26(30-23)17-24(31-32)27(34)29-14-15-33)19-8-12-22(13-9-19)35-21-4-2-1-3-5-21/h1-13,16-17,33H,14-15H2,(H,29,34)

InChIKey

XTYKFSQIFAIQCT-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-N-(2-hydroxyethyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-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]+	485.13750	214.3
[M+Na]+	507.11944	222.7
[M-H]-	483.12294	223.2
[M+NH4]+	502.16404	219.4
[M+K]+	523.09338	213.9
[M+H-H2O]+	467.12748	201.4
[M+HCOO]-	529.12842	228.6
[M+CH3COO]-	543.14407	221.8
[M+Na-2H]-	505.10489	216.5
[M]+	484.12967	219.2
[M]-	484.13077	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.13750

214.3

[M+Na]+

507.11944

222.7

[M-H]-

483.12294

223.2

[M+NH4]+

502.16404

219.4

[M+K]+

523.09338

213.9

[M+H-H2O]+

467.12748

201.4

[M+HCOO]-

529.12842

228.6

[M+CH3COO]-

543.14407

221.8

[M+Na-2H]-

505.10489

216.5

[M]+

484.12967

219.2

[M]-

484.13077

219.2

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

Schembl14014434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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