CID 24865142

1022915-31-6

Structural Information

Molecular Formula
C12H17NO2
SMILES
C1COC[C@@H](CN1CC2=CC=CC=C2)O
InChI
InChI=1S/C12H17NO2/c14-12-9-13(6-7-15-10-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1
InChIKey
SQZLCDHCXXQFNQ-GFCCVEGCSA-N
Compound name
(6R)-4-benzyl-1,4-oxazepan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.12593 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 143.2
[M+Na]+ 230.11515 146.4
[M-H]- 206.11865 147.9
[M+NH4]+ 225.15975 157.2
[M+K]+ 246.08909 149.2
[M+H-H2O]+ 190.12319 136.1
[M+HCOO]- 252.12413 160.1
[M+CH3COO]- 266.13978 154.0
[M+Na-2H]- 228.10060 148.6
[M]+ 207.12538 136.8
[M]- 207.12648 136.8
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.