CID 13561298

3-bromo-1-phenylpropan-1-ol

Structural Information

Molecular Formula
C9H11BrO
SMILES
C1=CC=C(C=C1)C(CCBr)O
InChI
InChI=1S/C9H11BrO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKey
BDPYJUFDDFXDTO-UHFFFAOYSA-N
Compound name
3-bromo-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

213.99933 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00661 140.1
[M+Na]+ 236.98855 150.0
[M-H]- 212.99205 144.8
[M+NH4]+ 232.03315 161.5
[M+K]+ 252.96249 139.0
[M+H-H2O]+ 196.99659 140.5
[M+HCOO]- 258.99753 159.9
[M+CH3COO]- 273.01318 182.2
[M+Na-2H]- 234.97400 147.4
[M]+ 213.99878 157.5
[M]- 213.99988 157.5
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