CID 388176

Nsc682741

Structural Information

Molecular Formula
C14H14N4O6
SMILES
CCC(=O)N1C(=O)N(C(=O)N1C(=O)CC)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H14N4O6/c1-3-11(19)16-13(21)15(14(22)17(16)12(20)4-2)9-5-7-10(8-6-9)18(23)24/h5-8H,3-4H2,1-2H3
InChIKey
FLPMPZQQJFMRBL-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-1,2-di(propanoyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.09134 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09862 170.6
[M+Na]+ 357.08056 179.6
[M-H]- 333.08406 175.2
[M+NH4]+ 352.12516 181.3
[M+K]+ 373.05450 172.7
[M+H-H2O]+ 317.08860 166.4
[M+HCOO]- 379.08954 192.2
[M+CH3COO]- 393.10519 202.4
[M+Na-2H]- 355.06601 173.3
[M]+ 334.09079 173.4
[M]- 334.09189 173.4
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

patents stripe