CID 3061358

Brn 4460892

Structural Information

Molecular Formula
C14H22BrNO3
SMILES
CC(C)NCC(COC1=C(C=C(C=C1)Br)C(C)O)O
InChI
InChI=1S/C14H22BrNO3/c1-9(2)16-7-12(18)8-19-14-5-4-11(15)6-13(14)10(3)17/h4-6,9-10,12,16-18H,7-8H2,1-3H3
InChIKey
VFKNJPVUWDJWEV-UHFFFAOYSA-N
Compound name
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0783 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08558 172.4
[M+Na]+ 354.06752 179.4
[M-H]- 330.07102 175.3
[M+NH4]+ 349.11212 188.3
[M+K]+ 370.04146 168.2
[M+H-H2O]+ 314.07556 170.7
[M+HCOO]- 376.07650 188.2
[M+CH3COO]- 390.09215 206.2
[M+Na-2H]- 352.05297 172.8
[M]+ 331.07775 190.8
[M]- 331.07885 190.8
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.