CID 54335

Brn 4460842

Structural Information

Molecular Formula
C14H20BrNO3
SMILES
CC(C)NCC(COC1=C(C=C(C=C1)Br)C(=O)C)O
InChI
InChI=1S/C14H20BrNO3/c1-9(2)16-7-12(18)8-19-14-5-4-11(15)6-13(14)10(3)17/h4-6,9,12,16,18H,7-8H2,1-3H3
InChIKey
WXIANMDJHVKQOQ-UHFFFAOYSA-N
Compound name
1-[5-bromo-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.06265 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06993 167.0
[M+Na]+ 352.05187 167.2
[M+NH4]+ 347.09647 169.5
[M+K]+ 368.02581 168.8
[M-H]- 328.05537 166.1
[M+Na-2H]- 350.03732 167.4
[M]+ 329.06210 165.3
[M]- 329.06320 165.3
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

No patent data available for this compound.