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]+ 280.133196 158.8
[M+Na]+ 302.115138 163.6
[M-H]- 278.118644 161.2
[M+NH4]+ 297.159743 164.9
[M+K]+ 318.089078 162.4
[M+H-H2O]+ 262.123180 153.9
[M+HCOO]- 324.124121 166.7
[M+CH3COO]- 338.139771 163.1
[M+Na-2H]- 300.100586 159.8
[M]+ 279.12537142 158.0
[M]- 279.12646858 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.