CID 386283

Nsc678040

Structural Information

Molecular Formula
C19H21NO4
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)C4C(O4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C19H21NO4/c21-18(19-8-11-4-12(9-19)6-13(5-11)10-19)17-16(24-17)14-2-1-3-15(7-14)20(22)23/h1-3,7,11-13,16-17H,4-6,8-10H2
InChIKey
DWOPRENAUBUKIB-UHFFFAOYSA-N
Compound name
1-adamantyl-[3-(3-nitrophenyl)oxiran-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 160.6
[M+Na]+ 350.13628 162.4
[M-H]- 326.13978 162.4
[M+NH4]+ 345.18088 173.6
[M+K]+ 366.11022 156.3
[M+H-H2O]+ 310.14432 156.1
[M+HCOO]- 372.14526 165.7
[M+CH3COO]- 386.16091 213.0
[M+Na-2H]- 348.12173 171.3
[M]+ 327.14651 162.5
[M]- 327.14761 162.5
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.