CID 360937

Nsc623649

Structural Information

Molecular Formula
C17H25NO2Se
SMILES
CC(C)(C)C1CCC(CC1)(C[Se]C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H25NO2Se/c1-16(2,3)14-9-11-17(12-10-14,18(19)20)13-21-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKey
SXMDFZFPZNJPAU-UHFFFAOYSA-N
Compound name
(4-tert-butyl-1-nitrocyclohexyl)methylselanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.10504 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11232 183.7
[M+Na]+ 378.09426 186.0
[M-H]- 354.09776 188.6
[M+NH4]+ 373.13886 199.5
[M+K]+ 394.06820 178.7
[M+H-H2O]+ 338.10230 180.8
[M+HCOO]- 400.10324 201.3
[M+CH3COO]- 414.11889 199.2
[M+Na-2H]- 376.07971 187.8
[M]+ 355.10449 179.0
[M]- 355.10559 179.0
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.