CID 90205

P-bromophenyl propionate

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CCC(=O)OC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H9BrO2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKey
JPUYGYIPZTYGTI-UHFFFAOYSA-N
Compound name
(4-bromophenyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

227.97859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 139.5
[M+Na]+ 250.967808 151.0
[M-H]- 226.971314 146.1
[M+NH4]+ 246.012413 161.4
[M+K]+ 266.941748 141.0
[M+H-H2O]+ 210.975850 139.8
[M+HCOO]- 272.976791 161.2
[M+CH3COO]- 286.992441 186.1
[M+Na-2H]- 248.953256 146.8
[M]+ 227.97804142 159.8
[M]- 227.97913858 159.8
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