CID 14775457

Tert-butyl 2-(4-bromophenyl)acetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

270.02554 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.032816 154.2
[M+Na]+ 293.014758 164.9
[M-H]- 269.018264 160.5
[M+NH4]+ 288.059363 174.6
[M+K]+ 308.988698 154.5
[M+H-H2O]+ 253.022800 154.5
[M+HCOO]- 315.023741 173.4
[M+CH3COO]- 329.039391 194.2
[M+Na-2H]- 291.000206 160.4
[M]+ 270.02499142 174.9
[M]- 270.02608858 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