CID 135416875

40598-55-8

Structural Information

Molecular Formula
C12H11N5O5
SMILES
CC(=O)OC1C(=O)NC(=NNC(=O)C2=CC=NC=C2)NC1=O
InChI
InChI=1S/C12H11N5O5/c1-6(18)22-8-10(20)14-12(15-11(8)21)17-16-9(19)7-2-4-13-5-3-7/h2-5,8H,1H3,(H,16,19)(H2,14,15,17,20,21)
InChIKey
WYWKPIRBTLJQKV-UHFFFAOYSA-N
Compound name
[4,6-dioxo-2-(pyridine-4-carbonylhydrazinylidene)-1,3-diazinan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07602 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08330 165.8
[M+Na]+ 328.06524 171.3
[M-H]- 304.06874 167.2
[M+NH4]+ 323.10984 174.6
[M+K]+ 344.03918 168.1
[M+H-H2O]+ 288.07328 156.1
[M+HCOO]- 350.07422 183.1
[M+CH3COO]- 364.08987 203.8
[M+Na-2H]- 326.05069 168.7
[M]+ 305.07547 161.6
[M]- 305.07657 161.6
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.