CID 116242

64037-99-6

Structural Information

Molecular Formula

C₈H₁₁BrN₂O

SMILES

C1C(=CC=CN1)C(=O)NCCBr

InChI

InChI=1S/C8H11BrN2O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,4,10H,3,5-6H2,(H,11,12)

InChIKey

KJGGXIOQJLNOGL-UHFFFAOYSA-N

Compound name

N-(2-bromoethyl)-1,2-dihydropyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.00548 Da
Monoisotopic Mass: 0.9
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]+	231.012756	142.2
[M+Na]+	252.994698	150.9
[M-H]-	228.998204	145.2
[M+NH4]+	248.039303	161.2
[M+K]+	268.968638	139.3
[M+H-H2O]+	213.002740	141.2
[M+HCOO]-	275.003681	160.9
[M+CH3COO]-	289.019331	185.2
[M+Na-2H]-	250.980146	149.5
[M]+	230.00493142	157.0
[M]-	230.00602858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.