CID 212731

24796-55-2

Structural Information

Molecular Formula
C14H20N5O
SMILES
CC1=C([N+](=NO1)N2CCN(CC2)CC3=CC=CC=C3)N
InChI
InChI=1S/C14H20N5O/c1-12-14(15)19(16-20-12)18-9-7-17(8-10-18)11-13-5-3-2-4-6-13/h2-6H,7-11,15H2,1H3/q+1
InChIKey
BALIWCNCFNTEDH-UHFFFAOYSA-N
Compound name
3-(4-benzylpiperazin-1-yl)-5-methyloxadiazol-3-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.16678 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17406 166.2
[M+Na]+ 297.15600 172.7
[M-H]- 273.15950 170.9
[M+NH4]+ 292.20060 176.2
[M+K]+ 313.12994 163.5
[M+H-H2O]+ 257.16404 157.6
[M+HCOO]- 319.16498 182.3
[M+CH3COO]- 333.18063 193.0
[M+Na-2H]- 295.14145 171.1
[M]+ 274.16623 161.4
[M]- 274.16733 161.4
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.