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]+ 140.08183 123.3
[M+Na]+ 162.06377 132.5
[M-H]- 138.06727 123.7
[M+NH4]+ 157.10837 140.4
[M+K]+ 178.03771 131.2
[M+H-H2O]+ 122.07181 110.1
[M+HCOO]- 184.07275 139.1
[M+CH3COO]- 198.08840 186.4
[M+Na-2H]- 160.04922 128.9
[M]+ 139.07400 115.6
[M]- 139.07510 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.