CID 33565

Triforine

Structural Information

Molecular Formula
C10H14Cl6N4O2
SMILES
C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O
InChI
InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)
InChIKey
RROQIUMZODEXOR-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

20
References

29835
Patents

431.9248 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.93208 190.9
[M+Na]+ 454.91402 192.9
[M-H]- 430.91752 184.4
[M+NH4]+ 449.95862 197.0
[M+K]+ 470.88796 189.9
[M+H-H2O]+ 414.92206 185.9
[M+HCOO]- 476.92300 175.7
[M+CH3COO]- 490.93865 223.8
[M+Na-2H]- 452.89947 187.7
[M]+ 431.92425 183.9
[M]- 431.92535 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe