CID 13756138

Tert-butyl 7-bromoheptanoate

Structural Information

Molecular Formula

C₁₁H₂₁BrO₂

SMILES

CC(C)(C)OC(=O)CCCCCCBr

InChI

InChI=1S/C11H21BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h4-9H2,1-3H3

InChIKey

XZMQZUGTGFBLIP-UHFFFAOYSA-N

Compound name

tert-butyl 7-bromoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 264.07248 Da
Monoisotopic Mass: 3.4
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]+	265.079756	158.3
[M+Na]+	287.061698	167.6
[M-H]-	263.065204	160.8
[M+NH4]+	282.106303	178.9
[M+K]+	303.035638	157.3
[M+H-H2O]+	247.069740	158.6
[M+HCOO]-	309.070681	176.2
[M+CH3COO]-	323.086331	194.8
[M+Na-2H]-	285.047146	163.1
[M]+	264.07193142	180.4
[M]-	264.07302858	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe