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]+ 325.11828 163.9
[M+Na]+ 347.10022 168.1
[M-H]- 323.10372 166.5
[M+NH4]+ 342.14482 168.8
[M+K]+ 363.07416 165.5
[M+H-H2O]+ 307.10826 160.8
[M+HCOO]- 369.10920 172.2
[M+CH3COO]- 383.12485 229.3
[M+Na-2H]- 345.08567 165.2
[M]+ 324.11045 162.7
[M]- 324.11155 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.