CID 2763157

1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethanol;hydrochloride

Structural Information

Molecular Formula
C12H18BrClN2O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Cl)O
InChI
InChI=1S/C12H18BrClN2O/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
RBROAKIHDILEQG-UHFFFAOYSA-N
Compound name
1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

320.0291 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03638 167.2
[M+Na]+ 343.01832 177.8
[M-H]- 319.02182 171.7
[M+NH4]+ 338.06292 185.2
[M+K]+ 358.99226 163.5
[M+H-H2O]+ 303.02636 166.9
[M+HCOO]- 365.02730 181.2
[M+CH3COO]- 379.04295 205.9
[M+Na-2H]- 341.00377 170.3
[M]+ 320.02855 185.2
[M]- 320.02965 185.2
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