CID 53936336

Tert-butyl 2-(3-bromophenyl)acetate

Structural Information

Molecular Formula
C12H15BrO2
SMILES
CC(C)(C)OC(=O)CC1=CC(=CC=C1)Br
InChI
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKey
IUQYZZLJRJUKIH-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3-bromophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

270.02554 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03282 154.2
[M+Na]+ 293.01476 164.9
[M-H]- 269.01826 160.5
[M+NH4]+ 288.05936 174.6
[M+K]+ 308.98870 154.5
[M+H-H2O]+ 253.02280 154.5
[M+HCOO]- 315.02374 173.4
[M+CH3COO]- 329.03939 194.2
[M+Na-2H]- 291.00021 160.4
[M]+ 270.02499 174.9
[M]- 270.02609 174.9
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