CID 19688498

3-azabicyclo[3.1.1]heptane hydrochloride

Structural Information

Molecular Formula

C₆H₁₁N

SMILES

C1C2CC1CNC2

InChI

InChI=1S/C6H11N/c1-5-2-6(1)4-7-3-5/h5-7H,1-4H2

InChIKey

PWVHZVWNAGLZFH-UHFFFAOYSA-N

Compound name

3-azabicyclo[3.1.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1589
Patents: 97.08915 Da
Monoisotopic Mass: 0.6
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]+	98.096426	123.4
[M+Na]+	120.07837	128.2
[M-H]-	96.081874	120.0
[M+NH4]+	115.12297	142.5
[M+K]+	136.05231	129.5
[M+H-H2O]+	80.086410	114.8
[M+HCOO]-	142.08735	135.8
[M+CH3COO]-	156.10300	134.8
[M+Na-2H]-	118.06382	135.3
[M]+	97.088601	130.7
[M]-	97.089699	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe