CID 36976

Carbuterol

Structural Information

Molecular Formula

C₁₃H₂₁N₃O₃

SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O

InChI

InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

InChIKey

KEMXXQOFIRIICG-UHFFFAOYSA-N

Compound name

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 19
References: 5975
Patents: 267.1583 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

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]+	268.165576	163.1
[M+Na]+	290.147518	167.2
[M-H]-	266.151024	163.6
[M+NH4]+	285.192123	177.2
[M+K]+	306.121458	165.1
[M+H-H2O]+	250.155560	156.6
[M+HCOO]-	312.156501	182.9
[M+CH3COO]-	326.172151	202.0
[M+Na-2H]-	288.132966	165.0
[M]+	267.15775142	159.7
[M]-	267.15884858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe