CID 4845

Pirbuterol

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O
InChI
InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
InChIKey
VQDBNKDJNJQRDG-UHFFFAOYSA-N
Compound name
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

123
References

30020
Patents

240.1474 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15468 157.3
[M+Na]+ 263.13662 163.1
[M-H]- 239.14012 155.7
[M+NH4]+ 258.18122 171.6
[M+K]+ 279.11056 160.3
[M+H-H2O]+ 223.14466 151.2
[M+HCOO]- 285.14560 174.1
[M+CH3COO]- 299.16125 189.6
[M+Na-2H]- 261.12207 160.9
[M]+ 240.14685 156.2
[M]- 240.14795 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe