CID 171823

Brn 0981558

Structural Information

Molecular Formula
C13H20N2O
SMILES
C1CNN(CCOC1)CCC2=CC=CC=C2
InChI
InChI=1S/C13H20N2O/c1-2-5-13(6-3-1)7-9-15-10-12-16-11-4-8-14-15/h1-3,5-6,14H,4,7-12H2
InChIKey
OBLODUDFSGSWPC-UHFFFAOYSA-N
Compound name
4-(2-phenylethyl)-1,4,5-oxadiazocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.15756 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.16484 148.0
[M+Na]+ 243.14678 151.4
[M-H]- 219.15028 149.1
[M+NH4]+ 238.19138 154.0
[M+K]+ 259.12072 151.4
[M+H-H2O]+ 203.15482 143.2
[M+HCOO]- 265.15576 155.0
[M+CH3COO]- 279.17141 152.2
[M+Na-2H]- 241.13223 149.3
[M]+ 220.15701 145.6
[M]- 220.15811 145.6
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.