CID 135802699

Acetyldialuric acid azine

Structural Information

Molecular Formula
C12H12N6O8
SMILES
CC(=O)OC1C(=O)NC(=NN=C2NC(=O)C(C(=O)N2)OC(=O)C)NC1=O
InChI
InChI=1S/C12H12N6O8/c1-3(19)25-5-7(21)13-11(14-8(5)22)17-18-12-15-9(23)6(10(24)16-12)26-4(2)20/h5-6H,1-2H3,(H2,13,14,17,21,22)(H2,15,16,18,23,24)
InChIKey
UHKZSBFSEUDQIU-UHFFFAOYSA-N
Compound name
[2-[(5-acetyloxy-4,6-dioxo-1,3-diazinan-2-ylidene)hydrazinylidene]-4,6-dioxo-1,3-diazinan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.07166 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07894 178.3
[M+Na]+ 391.06088 183.2
[M-H]- 367.06438 177.0
[M+NH4]+ 386.10548 182.6
[M+K]+ 407.03482 180.3
[M+H-H2O]+ 351.06892 169.2
[M+HCOO]- 413.06986 189.4
[M+CH3COO]- 427.08551 215.6
[M+Na-2H]- 389.04633 176.6
[M]+ 368.07111 172.1
[M]- 368.07221 172.1
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.