CID 384604

Nsc674616

Structural Information

Molecular Formula
C12H4Cl7N3O4
SMILES
C1=CC(=CC=C1N2C(=O)N(N(C2=O)C(=O)C(Cl)(Cl)Cl)C(=O)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C12H4Cl7N3O4/c13-5-1-3-6(4-2-5)20-9(25)21(7(23)11(14,15)16)22(10(20)26)8(24)12(17,18)19/h1-4H
InChIKey
BFMXGJBABMNUCT-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-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

498.80215 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.80943 201.1
[M+Na]+ 521.79137 207.8
[M-H]- 497.79487 196.0
[M+NH4]+ 516.83597 205.3
[M+K]+ 537.76531 206.3
[M+H-H2O]+ 481.79941 193.9
[M+HCOO]- 543.80035 183.0
[M+CH3COO]- 557.81600 228.3
[M+Na-2H]- 519.77682 194.4
[M]+ 498.80160 197.1
[M]- 498.80270 197.1
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.