CID 24704719

2-(3-oxopiperazin-1-yl)acetonitrile

Structural Information

Molecular Formula
C6H9N3O
SMILES
C1CN(CC(=O)N1)CC#N
InChI
InChI=1S/C6H9N3O/c7-1-3-9-4-2-8-6(10)5-9/h2-5H2,(H,8,10)
InChIKey
WPVIOWUUAXJYOS-UHFFFAOYSA-N
Compound name
2-(3-oxopiperazin-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.07455 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.08183 125.3
[M+Na]+ 162.06377 133.3
[M-H]- 138.06727 124.1
[M+NH4]+ 157.10837 141.4
[M+K]+ 178.03771 131.2
[M+H-H2O]+ 122.07181 112.0
[M+HCOO]- 184.07275 139.7
[M+CH3COO]- 198.08840 183.0
[M+Na-2H]- 160.04922 130.9
[M]+ 139.07400 115.5
[M]- 139.07510 115.5
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.