CID 23372472

Tert-butyl 9-bromononanoate

Structural Information

Molecular Formula

C₁₃H₂₅BrO₂

SMILES

CC(C)(C)OC(=O)CCCCCCCCBr

InChI

InChI=1S/C13H25BrO2/c1-13(2,3)16-12(15)10-8-6-4-5-7-9-11-14/h4-11H2,1-3H3

InChIKey

HRLVMKFWHUUVAP-UHFFFAOYSA-N

Compound name

tert-butyl 9-bromononanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 292.1038 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.11108	165.0
[M+Na]+	315.09302	164.8
[M+NH4]+	310.13762	167.9
[M+K]+	331.06696	164.8
[M-H]-	291.09652	162.2
[M+Na-2H]-	313.07847	163.9
[M]+	292.10325	162.8
[M]-	292.10435	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe