CID 6434944

3,4-dihydro-3-hydroxy-6-(p-nitrostyryl)-1,5-benzoxazocine hemihydrate

Structural Information

Molecular Formula
C18H16N2O4
SMILES
C1C(COC2=CC=CC=C2C(=N1)/C=C/C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C18H16N2O4/c21-15-11-19-17(16-3-1-2-4-18(16)24-12-15)10-7-13-5-8-14(9-6-13)20(22)23/h1-10,15,21H,11-12H2/b10-7+,19-17?
InChIKey
KWVBCCDYOAAJBE-JRSWGSRRSA-N
Compound name
6-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.111 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 163.9
[M+Na]+ 347.100218 168.1
[M-H]- 323.103724 166.5
[M+NH4]+ 342.144823 168.8
[M+K]+ 363.074158 165.5
[M+H-H2O]+ 307.108260 160.8
[M+HCOO]- 369.109201 172.2
[M+CH3COO]- 383.124851 229.3
[M+Na-2H]- 345.085666 165.2
[M]+ 324.11045142 162.7
[M]- 324.11154858 162.7
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.