CID 104843537

1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one

Structural Information

Molecular Formula
C9H11IN4O
SMILES
C1CN(CCNC1=O)C2=NC=C(C=N2)I
InChI
InChI=1S/C9H11IN4O/c10-7-5-12-9(13-6-7)14-3-1-8(15)11-2-4-14/h5-6H,1-4H2,(H,11,15)
InChIKey
QTCYVGODPIRSIS-UHFFFAOYSA-N
Compound name
1-(5-iodopyrimidin-2-yl)-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.99777 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.00505 146.6
[M+Na]+ 340.98699 146.1
[M-H]- 316.99049 140.8
[M+NH4]+ 336.03159 153.8
[M+K]+ 356.96093 151.9
[M+H-H2O]+ 300.99503 132.7
[M+HCOO]- 362.99597 156.9
[M+CH3COO]- 377.01162 152.6
[M+Na-2H]- 338.97244 141.0
[M]+ 317.99722 136.8
[M]- 317.99832 136.8
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.