CID 135416874

Brn 0701375

Structural Information

Molecular Formula
C13H12N4O5
SMILES
CC(=O)OC1C(=O)NC(=NNC(=O)C2=CC=CC=C2)NC1=O
InChI
InChI=1S/C13H12N4O5/c1-7(18)22-9-11(20)14-13(15-12(9)21)17-16-10(19)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,16,19)(H2,14,15,17,20,21)
InChIKey
JPSADRCDYGYDRS-UHFFFAOYSA-N
Compound name
[2-(benzoylhydrazinylidene)-4,6-dioxo-1,3-diazinan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.08078 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08806 166.4
[M+Na]+ 327.07000 174.3
[M+NH4]+ 322.11460 169.3
[M+K]+ 343.04394 171.8
[M-H]- 303.07350 166.1
[M+Na-2H]- 325.05545 169.4
[M]+ 304.08023 166.5
[M]- 304.08133 166.5
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.