CID 139022532

2116483-38-4

Structural Information

Molecular Formula

C₁₁H₁₄BrNO

SMILES

CC(=O)C1=NC(=CC(=C1)C(C)(C)C)Br

InChI

InChI=1S/C11H14BrNO/c1-7(14)9-5-8(11(2,3)4)6-10(12)13-9/h5-6H,1-4H3

InChIKey

OOTOGFSIIZTTTR-UHFFFAOYSA-N

Compound name

1-(6-bromo-4-tert-butyl-2-pyridinyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 255.02588 Da
Monoisotopic Mass: 3.6
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]+	256.033156	148.5
[M+Na]+	278.015098	160.6
[M-H]-	254.018604	154.0
[M+NH4]+	273.059703	168.6
[M+K]+	293.989038	149.8
[M+H-H2O]+	238.023140	148.7
[M+HCOO]-	300.024081	166.7
[M+CH3COO]-	314.039731	193.7
[M+Na-2H]-	276.000546	154.9
[M]+	255.02533142	168.5
[M]-	255.02642858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe