CID 57665736

2,5-diazabicyclo[4.2.0]octane dihydrochloride

Structural Information

Molecular Formula

C₆H₁₂N₂

SMILES

C1CC2C1NCCN2

InChI

InChI=1S/C6H12N2/c1-2-6-5(1)7-3-4-8-6/h5-8H,1-4H2

InChIKey

YHUBPQNUZGPHRQ-UHFFFAOYSA-N

Compound name

2,5-diazabicyclo[4.2.0]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 112.10005 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]+	113.10733	121.7
[M+Na]+	135.08927	126.3
[M-H]-	111.09277	119.9
[M+NH4]+	130.13387	134.9
[M+K]+	151.06321	126.7
[M+H-H2O]+	95.097310	110.6
[M+HCOO]-	157.09825	135.7
[M+CH3COO]-	171.11390	167.1
[M+Na-2H]-	133.07472	128.9
[M]+	112.09950	122.3
[M]-	112.10060	122.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe