CID 18989512

4-(2-oxo-1,3-diazinan-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H11N3O
SMILES
C1CNC(=O)N(C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H11N3O/c12-8-9-2-4-10(5-3-9)14-7-1-6-13-11(14)15/h2-5H,1,6-7H2,(H,13,15)
InChIKey
KOHLNECAEDCZHU-UHFFFAOYSA-N
Compound name
4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

201.09021 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.097486 143.7
[M+Na]+ 224.079428 152.2
[M-H]- 200.082934 144.7
[M+NH4]+ 219.124033 157.2
[M+K]+ 240.053368 146.9
[M+H-H2O]+ 184.087470 128.9
[M+HCOO]- 246.088411 157.7
[M+CH3COO]- 260.104061 153.3
[M+Na-2H]- 222.064876 148.1
[M]+ 201.08966142 133.3
[M]- 201.09075858 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