CID 388177

Nsc682742

Structural Information

Molecular Formula
C12H4Cl6N4O6
SMILES
C1=CC(=CC=C1N2C(=O)N(N(C2=O)C(=O)C(Cl)(Cl)Cl)C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H4Cl6N4O6/c13-11(14,15)7(23)20-9(25)19(5-1-3-6(4-2-5)22(27)28)10(26)21(20)8(24)12(16,17)18/h1-4H
InChIKey
CCBUCVOUUKQLEZ-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-1,2-bis(2,2,2-trichloroacetyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.8262 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.83348 203.5
[M+Na]+ 532.81542 208.6
[M-H]- 508.81892 200.3
[M+NH4]+ 527.86002 207.0
[M+K]+ 548.78936 204.3
[M+H-H2O]+ 492.82346 201.3
[M+HCOO]- 554.82440 191.0
[M+CH3COO]- 568.84005 223.6
[M+Na-2H]- 530.80087 201.4
[M]+ 509.82565 201.6
[M]- 509.82675 201.6
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.