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

5882
Patents

267.1583 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.16558 163.3
[M+Na]+ 290.14752 169.4
[M+NH4]+ 285.19212 167.8
[M+K]+ 306.12146 167.3
[M-H]- 266.15102 163.2
[M+Na-2H]- 288.13297 165.5
[M]+ 267.15775 163.5
[M]- 267.15885 163.5
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