CID 84777962

3-(4-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane dihydrochloride

Structural Information

Molecular Formula
C12H16N2O
SMILES
COC1=CC=C(C=C1)N2CC3CC(C2)N3
InChI
InChI=1S/C12H16N2O/c1-15-12-4-2-11(3-5-12)14-7-9-6-10(8-14)13-9/h2-5,9-10,13H,6-8H2,1H3
InChIKey
AQWOBRNJIZKVEK-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.12627 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13355 150.0
[M+Na]+ 227.11549 155.0
[M-H]- 203.11899 148.0
[M+NH4]+ 222.16009 163.6
[M+K]+ 243.08943 154.9
[M+H-H2O]+ 187.12353 138.2
[M+HCOO]- 249.12447 160.6
[M+CH3COO]- 263.14012 159.5
[M+Na-2H]- 225.10094 159.7
[M]+ 204.12572 159.3
[M]- 204.12682 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.