CID 90739

4-bromo-alpha-propylbenzenemethanol

Structural Information

Molecular Formula
C10H13BrO
SMILES
CCCC(C1=CC=C(C=C1)Br)O
InChI
InChI=1S/C10H13BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3
InChIKey
DQQQQAUVVHNVPH-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

55
Patents

228.01498 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.022256 144.0
[M+Na]+ 251.004198 154.3
[M-H]- 227.007704 148.9
[M+NH4]+ 246.048803 165.2
[M+K]+ 266.978138 143.2
[M+H-H2O]+ 211.012240 144.4
[M+HCOO]- 273.013181 163.5
[M+CH3COO]- 287.028831 186.0
[M+Na-2H]- 248.989646 150.1
[M]+ 228.01443142 162.1
[M]- 228.01552858 162.1
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