CID 3995

Mabuterol

Structural Information

Molecular Formula
C13H18ClF3N2O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
InChI
InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
InChIKey
JSJCTEKTBOKRST-UHFFFAOYSA-N
Compound name
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

66
References

5906
Patents

310.106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11328 168.0
[M+Na]+ 333.09522 174.6
[M+NH4]+ 328.13982 172.1
[M+K]+ 349.06916 170.9
[M-H]- 309.09872 164.4
[M+Na-2H]- 331.08067 169.8
[M]+ 310.10545 167.8
[M]- 310.10655 167.8
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