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]+ 205.133546 150.0
[M+Na]+ 227.115488 155.0
[M-H]- 203.118994 148.0
[M+NH4]+ 222.160093 163.6
[M+K]+ 243.089428 154.9
[M+H-H2O]+ 187.123530 138.2
[M+HCOO]- 249.124471 160.6
[M+CH3COO]- 263.140121 159.5
[M+Na-2H]- 225.100936 159.7
[M]+ 204.12572142 159.3
[M]- 204.12681858 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.