CID 11414578

Tert-butyl 4-(bromomethyl)benzoate

Structural Information

Molecular Formula
C12H15BrO2
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKey
GSIBTIUXYYFCPU-UHFFFAOYSA-N
Compound name
tert-butyl 4-(bromomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

780
Patents

270.02554 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03282 151.3
[M+Na]+ 293.01476 154.1
[M+NH4]+ 288.05936 155.6
[M+K]+ 308.98870 154.5
[M-H]- 269.01826 151.1
[M+Na-2H]- 291.00021 154.4
[M]+ 270.02499 150.5
[M]- 270.02609 150.5
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