PubChemLite - Methyl-piperidino-pyrazole (C29H31N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5

InChI

InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3

InChIKey

TXLGPGWHIIHRHH-UHFFFAOYSA-N

Compound name

4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol

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]+	470.24382	216.7
[M+Na]+	492.22576	220.9
[M-H]-	468.22926	225.3
[M+NH4]+	487.27036	219.8
[M+K]+	508.19970	212.7
[M+H-H2O]+	452.23380	203.0
[M+HCOO]-	514.23474	229.1
[M+CH3COO]-	528.25039	222.3
[M+Na-2H]-	490.21121	212.7
[M]+	469.23599	213.4
[M]-	469.23709	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.24382

216.7

[M+Na]+

492.22576

220.9

[M-H]-

468.22926

225.3

[M+NH4]+

487.27036

219.8

[M+K]+

508.19970

212.7

[M+H-H2O]+

452.23380

203.0

[M+HCOO]-

514.23474

229.1

[M+CH3COO]-

528.25039

222.3

[M+Na-2H]-

490.21121

212.7

[M]+

469.23599

213.4

[M]-

469.23709

213.4

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

Methyl-piperidino-pyrazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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