CID 3084849

Brombuterol

Structural Information

Molecular Formula

C₁₂H₁₈Br₂N₂O

SMILES

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

InChI

InChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

InChIKey

PLFUBWPEUSILSL-UHFFFAOYSA-N

Compound name

1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 165
Patents: 363.97858 Da
Monoisotopic Mass: 2.3
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]+	364.98586	166.2
[M+Na]+	386.96780	174.4
[M-H]-	362.97130	170.8
[M+NH4]+	382.01240	181.8
[M+K]+	402.94174	157.0
[M+H-H2O]+	346.97584	171.4
[M+HCOO]-	408.97678	179.0
[M+CH3COO]-	422.99243	216.5
[M+Na-2H]-	384.95325	169.0
[M]+	363.97803	197.4
[M]-	363.97913	197.4

Literature stripe

literature stripe

Patent stripe

patents stripe