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]+ 221.164836 148.0
[M+Na]+ 243.146778 151.4
[M-H]- 219.150284 149.1
[M+NH4]+ 238.191383 154.0
[M+K]+ 259.120718 151.4
[M+H-H2O]+ 203.154820 143.2
[M+HCOO]- 265.155761 155.0
[M+CH3COO]- 279.171411 152.2
[M+Na-2H]- 241.132226 149.3
[M]+ 220.15701142 145.6
[M]- 220.15810858 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.