CID 71372793

Schembl4631524

Structural Information

Molecular Formula
C9H9BrO
SMILES
C1=CC=C(C=C1)C=C(CO)Br
InChI
InChI=1S/C9H9BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-6,11H,7H2
InChIKey
NCOYMHGVQKSELR-UHFFFAOYSA-N
Compound name
2-bromo-3-phenylprop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

211.98367 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 138.7
[M+Na]+ 234.97289 148.9
[M-H]- 210.97639 143.5
[M+NH4]+ 230.01749 160.2
[M+K]+ 250.94683 137.4
[M+H-H2O]+ 194.98093 139.2
[M+HCOO]- 256.98187 158.7
[M+CH3COO]- 270.99752 180.7
[M+Na-2H]- 232.95834 146.0
[M]+ 211.98312 155.4
[M]- 211.98422 155.4
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.