CID 392328

Nsc692604

Structural Information

Molecular Formula
C12H12N6O4
SMILES
C1=CC=C(C(=C1)CN2C(=O)NNC2=O)CN3C(=O)NNC3=O
InChI
InChI=1S/C12H12N6O4/c19-9-13-14-10(20)17(9)5-7-3-1-2-4-8(7)6-18-11(21)15-16-12(18)22/h1-4H,5-6H2,(H,13,19)(H,14,20)(H,15,21)(H,16,22)
InChIKey
OQVOJVIERNSDOJ-UHFFFAOYSA-N
Compound name
4-[[2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]phenyl]methyl]-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.092 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09928 166.5
[M+Na]+ 327.08122 178.8
[M-H]- 303.08472 166.4
[M+NH4]+ 322.12582 174.2
[M+K]+ 343.05516 170.7
[M+H-H2O]+ 287.08926 157.1
[M+HCOO]- 349.09020 182.9
[M+CH3COO]- 363.10585 176.3
[M+Na-2H]- 325.06667 167.1
[M]+ 304.09145 165.8
[M]- 304.09255 165.8
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.