CID 6434942

3,4-dihydro-3-hydroxy-6-styryl-1,5-benzoxazocine hemihydrate

Structural Information

Molecular Formula
C18H17NO2
SMILES
C1C(COC2=CC=CC=C2C(=N1)/C=C/C3=CC=CC=C3)O
InChI
InChI=1S/C18H17NO2/c20-15-12-19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15/h1-11,15,20H,12-13H2/b11-10+,19-17?
InChIKey
HOKVMHIJWYBYJU-YMACEDOOSA-N
Compound name
6-[(E)-2-phenylethenyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12592 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 158.8
[M+Na]+ 302.11514 163.6
[M-H]- 278.11864 161.2
[M+NH4]+ 297.15974 164.9
[M+K]+ 318.08908 162.4
[M+H-H2O]+ 262.12318 153.9
[M+HCOO]- 324.12412 166.7
[M+CH3COO]- 338.13977 163.1
[M+Na-2H]- 300.10059 159.8
[M]+ 279.12537 158.0
[M]- 279.12647 158.0
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

No patent data available for this compound.