CID 168199762

Tert-butyl 4-bromo-2-cyclopentylbenzoate

Structural Information

Molecular Formula
C16H21BrO2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)Br)C2CCCC2
InChI
InChI=1S/C16H21BrO2/c1-16(2,3)19-15(18)13-9-8-12(17)10-14(13)11-6-4-5-7-11/h8-11H,4-7H2,1-3H3
InChIKey
KGCAAKKWQLVACD-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2-cyclopentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.07248 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07976 174.4
[M+Na]+ 347.06170 183.5
[M-H]- 323.06520 183.2
[M+NH4]+ 342.10630 194.2
[M+K]+ 363.03564 172.7
[M+H-H2O]+ 307.06974 174.4
[M+HCOO]- 369.07068 191.7
[M+CH3COO]- 383.08633 203.0
[M+Na-2H]- 345.04715 175.9
[M]+ 324.07193 192.4
[M]- 324.07303 192.4
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