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 165.6
[M+Na]+ 327.07000 170.6
[M-H]- 303.07350 168.1
[M+NH4]+ 322.11460 175.8
[M+K]+ 343.04394 167.5
[M+H-H2O]+ 287.07804 156.5
[M+HCOO]- 349.07898 183.8
[M+CH3COO]- 363.09463 203.8
[M+Na-2H]- 325.05545 167.8
[M]+ 304.08023 161.2
[M]- 304.08133 161.2
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.