CID 5387443

Nsc623690

Structural Information

Molecular Formula
C17H21NO2
SMILES
CN1C(C2CC/C=C\CCC2OC1=O)C3=CC=CC=C3
InChI
InChI=1S/C17H21NO2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)20-17(18)19/h2-6,9-10,14-16H,7-8,11-12H2,1H3/b3-2-
InChIKey
YSHMRJCYYCCJHJ-IHWYPQMZSA-N
Compound name
(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.15723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 161.9
[M+Na]+ 294.14645 166.0
[M-H]- 270.14995 164.6
[M+NH4]+ 289.19105 168.4
[M+K]+ 310.12039 165.6
[M+H-H2O]+ 254.15449 156.9
[M+HCOO]- 316.15543 168.6
[M+CH3COO]- 330.17108 165.9
[M+Na-2H]- 292.13190 161.4
[M]+ 271.15668 160.0
[M]- 271.15778 160.0
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.