CID 10708234

Tert-butyl 3-(4-bromophenyl)propanoate

Structural Information

Molecular Formula
C13H17BrO2
SMILES
CC(C)(C)OC(=O)CCC1=CC=C(C=C1)Br
InChI
InChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKey
OOXMNZPYSWHBOB-UHFFFAOYSA-N
Compound name
tert-butyl 3-(4-bromophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

284.0412 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04848 158.9
[M+Na]+ 307.03042 169.2
[M-H]- 283.03392 165.0
[M+NH4]+ 302.07502 178.8
[M+K]+ 323.00436 158.6
[M+H-H2O]+ 267.03846 159.0
[M+HCOO]- 329.03940 177.8
[M+CH3COO]- 343.05505 197.0
[M+Na-2H]- 305.01587 164.6
[M]+ 284.04065 179.9
[M]- 284.04175 179.9
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