CID 22043

Ethyl 4-bromobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2044
Patents

227.97859 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 139.5
[M+Na]+ 250.96781 151.0
[M-H]- 226.97131 146.1
[M+NH4]+ 246.01241 161.4
[M+K]+ 266.94175 141.0
[M+H-H2O]+ 210.97585 139.8
[M+HCOO]- 272.97679 161.2
[M+CH3COO]- 286.99244 186.1
[M+Na-2H]- 248.95326 146.8
[M]+ 227.97804 159.8
[M]- 227.97914 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

literature stripe

Patent stripe

patents stripe