CID 28411233

4-(3-oxopiperazin-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H11N3O
SMILES
C1CN(CC(=O)N1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H11N3O/c12-7-9-1-3-10(4-2-9)14-6-5-13-11(15)8-14/h1-4H,5-6,8H2,(H,13,15)
InChIKey
RJZYYNKAWQNSKZ-UHFFFAOYSA-N
Compound name
4-(3-oxopiperazin-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

201.09021 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.09749 143.7
[M+Na]+ 224.07943 152.2
[M-H]- 200.08293 144.7
[M+NH4]+ 219.12403 157.2
[M+K]+ 240.05337 146.9
[M+H-H2O]+ 184.08747 128.9
[M+HCOO]- 246.08841 157.7
[M+CH3COO]- 260.10406 153.3
[M+Na-2H]- 222.06488 148.1
[M]+ 201.08966 133.3
[M]- 201.09076 133.3
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

patents stripe