CID 135416867

40262-29-1

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CCC1C(=O)NC(=NCC2=CC=CC=C2)NC1=O
InChI
InChI=1S/C13H15N3O2/c1-2-10-11(17)15-13(16-12(10)18)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,14,15,16,17,18)
InChIKey
OJTRPYAVCJIDIN-UHFFFAOYSA-N
Compound name
2-benzylimino-5-ethyl-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.11642 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 156.8
[M+Na]+ 268.10564 163.1
[M-H]- 244.10914 159.0
[M+NH4]+ 263.15024 170.3
[M+K]+ 284.07958 158.0
[M+H-H2O]+ 228.11368 148.1
[M+HCOO]- 290.11462 175.0
[M+CH3COO]- 304.13027 192.4
[M+Na-2H]- 266.09109 160.2
[M]+ 245.11587 151.5
[M]- 245.11697 151.5
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.