CID 9879

Brn 0620220

Structural Information

Molecular Formula
C12H11ClN2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN2O3/c1-2-12(7-3-5-8(13)6-4-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKey
XYCJXLSMSSHHTA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05308 155.6
[M+Na]+ 289.03502 165.2
[M-H]- 265.03852 157.3
[M+NH4]+ 284.07962 171.1
[M+K]+ 305.00896 159.0
[M+H-H2O]+ 249.04306 149.3
[M+HCOO]- 311.04400 167.3
[M+CH3COO]- 325.05965 189.3
[M+Na-2H]- 287.02047 158.9
[M]+ 266.04525 153.2
[M]- 266.04635 153.2
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.