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

28
Patents

213.99933 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.006606 140.1
[M+Na]+ 236.988548 150.0
[M-H]- 212.992054 144.8
[M+NH4]+ 232.033153 161.5
[M+K]+ 252.962488 139.0
[M+H-H2O]+ 196.996590 140.5
[M+HCOO]- 258.997531 159.9
[M+CH3COO]- 273.013181 182.2
[M+Na-2H]- 234.973996 147.4
[M]+ 213.99878142 157.5
[M]- 213.99987858 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