CID 18761018

3-(4-bromophenoxy)propan-1-ol

Structural Information

Molecular Formula
C9H11BrO2
SMILES
C1=CC(=CC=C1OCCCO)Br
InChI
InChI=1S/C9H11BrO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,11H,1,6-7H2
InChIKey
PFKPRUNICVIARC-UHFFFAOYSA-N
Compound name
3-(4-bromophenoxy)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

229.99425 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.001526 141.4
[M+Na]+ 252.983468 152.3
[M-H]- 228.986974 146.4
[M+NH4]+ 248.028073 162.5
[M+K]+ 268.957408 141.4
[M+H-H2O]+ 212.991510 141.7
[M+HCOO]- 274.992451 162.4
[M+CH3COO]- 289.008101 184.3
[M+Na-2H]- 250.968916 149.3
[M]+ 229.99370142 161.1
[M]- 229.99479858 161.1
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