CID 384702

Nsc674938

Structural Information

Molecular Formula
C25H27N3O4
SMILES
COC1=CC=CC=C1C2N(C(=NO2)C3=CC=C(C=C3)[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C25H27N3O4/c1-31-22-5-3-2-4-21(22)24-27(25-13-16-10-17(14-25)12-18(11-16)15-25)23(26-32-24)19-6-8-20(9-7-19)28(29)30/h2-9,16-18,24H,10-15H2,1H3
InChIKey
UTOUMURSSRDWDC-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-5H-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.20016 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.20744 187.7
[M+Na]+ 456.18938 186.7
[M-H]- 432.19288 189.7
[M+NH4]+ 451.23398 199.7
[M+K]+ 472.16332 179.7
[M+H-H2O]+ 416.19742 178.9
[M+HCOO]- 478.19836 191.5
[M+CH3COO]- 492.21401 229.4
[M+Na-2H]- 454.17483 195.6
[M]+ 433.19961 187.2
[M]- 433.20071 187.2
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.