CID 46486

64038-09-1

Structural Information

Molecular Formula
C13H15N3O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H15N3O3/c1-3-13(8-4-6-9(14)7-5-8)10(17)15-12(19)16(2)11(13)18/h4-7H,3,14H2,1-2H3,(H,15,17,19)
InChIKey
HJQDNWSIHPKTLV-UHFFFAOYSA-N
Compound name
5-(4-aminophenyl)-5-ethyl-1-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11133 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11861 158.9
[M+Na]+ 284.10055 167.9
[M-H]- 260.10405 161.8
[M+NH4]+ 279.14515 174.1
[M+K]+ 300.07449 163.6
[M+H-H2O]+ 244.10859 151.5
[M+HCOO]- 306.10953 176.7
[M+CH3COO]- 320.12518 196.9
[M+Na-2H]- 282.08600 161.3
[M]+ 261.11078 155.5
[M]- 261.11188 155.5
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.