CID 42001

Benzyl alcohol, 4-amino-3-bromo-alpha-((tert-butylamino)methyl)-5-fluoro-, hydrochloride

Structural Information

Molecular Formula
C12H18BrFN2O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)F)O
InChI
InChI=1S/C12H18BrFN2O/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
LSLBOXLMMCSNAL-UHFFFAOYSA-N
Compound name
1-(4-amino-3-bromo-5-fluorophenyl)-2-(tert-butylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

304.05865 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06593 165.3
[M+Na]+ 327.04787 174.9
[M-H]- 303.05137 168.5
[M+NH4]+ 322.09247 182.9
[M+K]+ 343.02181 162.2
[M+H-H2O]+ 287.05591 163.1
[M+HCOO]- 349.05685 182.5
[M+CH3COO]- 363.07250 204.9
[M+Na-2H]- 325.03332 168.0
[M]+ 304.05810 180.2
[M]- 304.05920 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe