CID 90204

O-bromophenyl propionate

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CCC(=O)OC1=CC=CC=C1Br
InChI
InChI=1S/C9H9BrO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h3-6H,2H2,1H3
InChIKey
CQOJLROYGSGCQQ-UHFFFAOYSA-N
Compound name
(2-bromophenyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

227.97859 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.4
[M+Na]+ 250.96781 142.0
[M+NH4]+ 246.01241 143.3
[M+K]+ 266.94175 142.0
[M-H]- 226.97131 138.9
[M+Na-2H]- 248.95326 142.3
[M]+ 227.97804 137.8
[M]- 227.97914 137.8
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