CID 99157

73758-47-1

Structural Information

Molecular Formula
C18H8Cl6O4
SMILES
C1=CC(=C(C(=C1Cl)C(=O)OCC#CCOC(=O)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H8Cl6O4/c19-9-3-5-11(21)15(23)13(9)17(25)27-7-1-2-8-28-18(26)14-10(20)4-6-12(22)16(14)24/h3-6H,7-8H2
InChIKey
OSABWJORQUASPX-UHFFFAOYSA-N
Compound name
4-(2,3,6-trichlorobenzoyl)oxybut-2-ynyl 2,3,6-trichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.85538 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.86266 193.2
[M+Na]+ 520.84460 204.8
[M-H]- 496.84810 192.2
[M+NH4]+ 515.88920 200.7
[M+K]+ 536.81854 197.8
[M+H-H2O]+ 480.85264 185.7
[M+HCOO]- 542.85358 183.3
[M+CH3COO]- 556.86923 234.0
[M+Na-2H]- 518.83005 187.4
[M]+ 497.85483 192.0
[M]- 497.85593 192.0
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

patents stripe