CID 80493934

3-(piperazin-1-yl)oxetane-3-carbonitrile

Structural Information

Molecular Formula
C8H13N3O
SMILES
C1CN(CCN1)C2(COC2)C#N
InChI
InChI=1S/C8H13N3O/c9-5-8(6-12-7-8)11-3-1-10-2-4-11/h10H,1-4,6-7H2
InChIKey
QMJYJPKZXRZHKY-UHFFFAOYSA-N
Compound name
3-piperazin-1-yloxetane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.10587 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.11315 125.1
[M+Na]+ 190.09509 130.8
[M-H]- 166.09859 126.6
[M+NH4]+ 185.13969 134.8
[M+K]+ 206.06903 133.1
[M+H-H2O]+ 150.10313 107.2
[M+HCOO]- 212.10407 136.7
[M+CH3COO]- 226.11972 189.3
[M+Na-2H]- 188.08054 132.2
[M]+ 167.10532 122.6
[M]- 167.10642 122.6
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.