CID 10421023

112925-36-7

Structural Information

Molecular Formula
C13H20N2O
SMILES
C1CN(CC(OC1)CN)CC2=CC=CC=C2
InChI
InChI=1S/C13H20N2O/c14-9-13-11-15(7-4-8-16-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,14H2
InChIKey
XUZFLQOWHVNBQZ-UHFFFAOYSA-N
Compound name
(4-benzyl-1,4-oxazepan-2-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

220.15756 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.16484 149.3
[M+Na]+ 243.14678 151.8
[M-H]- 219.15028 154.6
[M+NH4]+ 238.19138 163.0
[M+K]+ 259.12072 154.4
[M+H-H2O]+ 203.15482 141.2
[M+HCOO]- 265.15576 167.4
[M+CH3COO]- 279.17141 159.6
[M+Na-2H]- 241.13223 153.9
[M]+ 220.15701 142.0
[M]- 220.15811 142.0
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

patents stripe