CID 136575889

1-benzyl-3,3-difluoro-1,5-diazocane

Structural Information

Molecular Formula
C13H18F2N2
SMILES
C1CNCC(CN(C1)CC2=CC=CC=C2)(F)F
InChI
InChI=1S/C13H18F2N2/c14-13(15)10-16-7-4-8-17(11-13)9-12-5-2-1-3-6-12/h1-3,5-6,16H,4,7-11H2
InChIKey
NYWNXZFRTILXHX-UHFFFAOYSA-N
Compound name
1-benzyl-3,3-difluoro-1,5-diazocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1438 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15108 156.7
[M+Na]+ 263.13302 161.0
[M-H]- 239.13652 156.6
[M+NH4]+ 258.17762 163.9
[M+K]+ 279.10696 159.9
[M+H-H2O]+ 223.14106 151.2
[M+HCOO]- 285.14200 162.9
[M+CH3COO]- 299.15765 160.3
[M+Na-2H]- 261.11847 156.5
[M]+ 240.14325 152.6
[M]- 240.14435 152.6
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.