CID 34030

Brn 4915252

Structural Information

Molecular Formula
C13H17NO2
SMILES
CCCC1=NCC(COC2=CC=CC=C21)O
InChI
InChI=1S/C13H17NO2/c1-2-5-12-11-6-3-4-7-13(11)16-9-10(15)8-14-12/h3-4,6-7,10,15H,2,5,8-9H2,1H3
InChIKey
DGZVAPIICDHCBV-UHFFFAOYSA-N
Compound name
6-propyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 152.6
[M+Na]+ 242.11515 157.8
[M-H]- 218.11865 154.0
[M+NH4]+ 237.15975 160.2
[M+K]+ 258.08909 157.7
[M+H-H2O]+ 202.12319 148.6
[M+HCOO]- 264.12413 160.7
[M+CH3COO]- 278.13978 157.5
[M+Na-2H]- 240.10060 153.9
[M]+ 219.12538 152.7
[M]- 219.12648 152.7
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.