CID 104185585

4-methyl-3-oxopiperazine-1-carbonitrile

Structural Information

Molecular Formula
C6H9N3O
SMILES
CN1CCN(CC1=O)C#N
InChI
InChI=1S/C6H9N3O/c1-8-2-3-9(5-7)4-6(8)10/h2-4H2,1H3
InChIKey
CCJTVMMVCCNBJG-UHFFFAOYSA-N
Compound name
4-methyl-3-oxopiperazine-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.07455 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.081826 123.3
[M+Na]+ 162.063768 132.5
[M-H]- 138.067274 123.7
[M+NH4]+ 157.108373 140.4
[M+K]+ 178.037708 131.2
[M+H-H2O]+ 122.071810 110.1
[M+HCOO]- 184.072751 139.1
[M+CH3COO]- 198.088401 186.4
[M+Na-2H]- 160.049216 128.9
[M]+ 139.07400142 115.6
[M]- 139.07509858 115.6
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.