CID 58473566

Tert-butyl 4-(4-bromophenyl)butanoate

Structural Information

Molecular Formula
C14H19BrO2
SMILES
CC(C)(C)OC(=O)CCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C14H19BrO2/c1-14(2,3)17-13(16)6-4-5-11-7-9-12(15)10-8-11/h7-10H,4-6H2,1-3H3
InChIKey
DULYJPASNJYZTD-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-bromophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

298.05685 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06413 163.6
[M+Na]+ 321.04607 173.5
[M-H]- 297.04957 169.5
[M+NH4]+ 316.09067 183.0
[M+K]+ 337.02001 162.6
[M+H-H2O]+ 281.05411 163.5
[M+HCOO]- 343.05505 182.2
[M+CH3COO]- 357.07070 199.9
[M+Na-2H]- 319.03152 168.7
[M]+ 298.05630 185.0
[M]- 298.05740 185.0
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