PubChemLite - Zilpaterol (C14H19N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O

InChI

InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1

InChIKey

ZSTCZWJCLIRCOJ-DGCLKSJQSA-N

Compound name

(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

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]+	262.15502	160.2
[M+Na]+	284.13696	167.9
[M-H]-	260.14046	162.2
[M+NH4]+	279.18156	176.5
[M+K]+	300.11090	167.1
[M+H-H2O]+	244.14500	153.6
[M+HCOO]-	306.14594	176.8
[M+CH3COO]-	320.16159	170.8
[M+Na-2H]-	282.12241	164.0
[M]+	261.14719	157.6
[M]-	261.14829	157.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

262.15502

160.2

[M+Na]+

284.13696

167.9

[M-H]-

260.14046

162.2

[M+NH4]+

279.18156

176.5

[M+K]+

300.11090

167.1

[M+H-H2O]+

244.14500

153.6

[M+HCOO]-

306.14594

176.8

[M+CH3COO]-

320.16159

170.8

[M+Na-2H]-

282.12241

164.0

[M]+

261.14719

157.6

[M]-

261.14829

157.6

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

Zilpaterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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