CID 2727710

Oprea1_148440

Structural Information

Molecular Formula
C15H18N4O3
SMILES
CC1=C(C=CC(=C1)C2=NN=C(O2)CN3CCCCC3)[N+](=O)[O-]
InChI
InChI=1S/C15H18N4O3/c1-11-9-12(5-6-13(11)19(20)21)15-17-16-14(22-15)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3
InChIKey
VBSVETDPJKYPCJ-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

302.13788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.145156 169.9
[M+Na]+ 325.127098 174.8
[M-H]- 301.130604 176.0
[M+NH4]+ 320.171703 179.7
[M+K]+ 341.101038 168.0
[M+H-H2O]+ 285.135140 163.7
[M+HCOO]- 347.136081 187.9
[M+CH3COO]- 361.151731 197.3
[M+Na-2H]- 323.112546 174.4
[M]+ 302.13733142 166.2
[M]- 302.13842858 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.