CID 11034179

52716-49-1

Structural Information

Molecular Formula

C₁₂H₂₂BrNO₃

SMILES

CC(C)C[C@@H](C(=O)CBr)NC(=O)OC(C)(C)C

InChI

InChI=1S/C12H22BrNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1

InChIKey

SUVXZTLARLVLOJ-VIFPVBQESA-N

Compound name

tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 307.0783 Da
Monoisotopic Mass: 3.2
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]+	308.08558	167.6
[M+Na]+	330.06752	175.0
[M-H]-	306.07102	169.9
[M+NH4]+	325.11212	185.8
[M+K]+	346.04146	165.4
[M+H-H2O]+	290.07556	166.8
[M+HCOO]-	352.07650	183.6
[M+CH3COO]-	366.09215	204.9
[M+Na-2H]-	328.05297	168.6
[M]+	307.07775	187.8
[M]-	307.07885	187.8

Literature stripe

literature stripe

Patent stripe

patents stripe