CID 212729

24796-54-1

Structural Information

Molecular Formula
C13H18N5O
SMILES
C1CN(CCN1CC2=CC=CC=C2)[N+]3=NOC=C3N
InChI
InChI=1S/C13H18N5O/c14-13-11-19-15-18(13)17-8-6-16(7-9-17)10-12-4-2-1-3-5-12/h1-5,11H,6-10,14H2/q+1
InChIKey
NRGAZCXPVZUKQV-UHFFFAOYSA-N
Compound name
3-(4-benzylpiperazin-1-yl)oxadiazol-3-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.15112 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.15840 160.6
[M+Na]+ 283.14034 166.6
[M-H]- 259.14384 165.0
[M+NH4]+ 278.18494 170.9
[M+K]+ 299.11428 157.7
[M+H-H2O]+ 243.14838 151.9
[M+HCOO]- 305.14932 177.1
[M+CH3COO]- 319.16497 189.0
[M+Na-2H]- 281.12579 166.9
[M]+ 260.15057 155.1
[M]- 260.15167 155.1
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.