CID 15541796

2193065-15-3

Structural Information

Molecular Formula

C₈H₁₁BrN₂O

SMILES

C1=C(C=NC=C1Br)CNCCO

InChI

InChI=1S/C8H11BrN2O/c9-8-3-7(5-11-6-8)4-10-1-2-12/h3,5-6,10,12H,1-2,4H2

InChIKey

XRKCREHHROAILH-UHFFFAOYSA-N

Compound name

2-[(5-bromopyridin-3-yl)methylamino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 230.00548 Da
Monoisotopic Mass: 0.2
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]+	231.01276	140.3
[M+Na]+	252.99470	150.7
[M-H]-	228.99820	143.8
[M+NH4]+	248.03930	159.7
[M+K]+	268.96864	139.0
[M+H-H2O]+	213.00274	139.3
[M+HCOO]-	275.00368	161.1
[M+CH3COO]-	289.01933	186.6
[M+Na-2H]-	250.98015	149.1
[M]+	230.00493	158.1
[M]-	230.00603	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe