CID 384703

Nsc674939

Structural Information

Molecular Formula
C25H24N4O3
SMILES
C1C2CC3CC1CC(C2)(C3)N4C(ON=C4C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC(=C6)C#N
InChI
InChI=1S/C25H24N4O3/c26-15-16-2-1-3-21(11-16)24-28(25-12-17-8-18(13-25)10-19(9-17)14-25)23(27-32-24)20-4-6-22(7-5-20)29(30)31/h1-7,11,17-19,24H,8-10,12-14H2
InChIKey
OYWCELLDCGQESS-UHFFFAOYSA-N
Compound name
3-[4-(1-adamantyl)-3-(4-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.18484 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19212 191.1
[M+Na]+ 451.17406 195.5
[M-H]- 427.17756 191.4
[M+NH4]+ 446.21866 201.9
[M+K]+ 467.14800 179.6
[M+H-H2O]+ 411.18210 177.0
[M+HCOO]- 473.18304 193.1
[M+CH3COO]- 487.19869 194.8
[M+Na-2H]- 449.15951 197.4
[M]+ 428.18429 184.5
[M]- 428.18539 184.5
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.