CID 954261

Ethyl 4-(bromomethyl)benzoate

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CCOC(=O)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
InChIKey
TWQLMAJROCNXEA-UHFFFAOYSA-N
Compound name
ethyl 4-(bromomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

806
Patents

241.99425 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00153 144.3
[M+Na]+ 264.98347 155.3
[M-H]- 240.98697 150.6
[M+NH4]+ 260.02807 165.6
[M+K]+ 280.95741 145.0
[M+H-H2O]+ 224.99151 144.4
[M+HCOO]- 286.99245 165.6
[M+CH3COO]- 301.00810 188.9
[M+Na-2H]- 262.96892 151.0
[M]+ 241.99370 164.8
[M]- 241.99480 164.8
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