CID 117581

25648-69-5

Structural Information

Molecular Formula
C13H20Cl6N2O6
SMILES
CCCC(C)(COC(=O)NC(C(Cl)(Cl)Cl)O)COC(=O)NC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C13H20Cl6N2O6/c1-3-4-11(2,5-26-9(24)20-7(22)12(14,15)16)6-27-10(25)21-8(23)13(17,18)19/h7-8,22-23H,3-6H2,1-2H3,(H,20,24)(H,21,25)
InChIKey
OMCKLQRQFUWZOA-UHFFFAOYSA-N
Compound name
[2-methyl-2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyloxymethyl]pentyl] N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.94525 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.95253 195.6
[M+Na]+ 532.93447 197.2
[M-H]- 508.93797 189.0
[M+NH4]+ 527.97907 201.5
[M+K]+ 548.90841 195.0
[M+H-H2O]+ 492.94251 196.0
[M+HCOO]- 554.94345 182.0
[M+CH3COO]- 568.95910 230.8
[M+Na-2H]- 530.91992 192.6
[M]+ 509.94470 195.0
[M]- 509.94580 195.0
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.