CID 164881

Chlorendate dimethyl

Structural Information

Molecular Formula
C11H8Cl6O4
SMILES
COC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OC
InChI
InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3
InChIKey
MDHHRPHYYRMIPH-UHFFFAOYSA-N
Compound name
dimethyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

413.85538 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.86266 178.0
[M+Na]+ 436.84460 188.2
[M-H]- 412.84810 175.7
[M+NH4]+ 431.88920 197.3
[M+K]+ 452.81854 183.5
[M+H-H2O]+ 396.85264 180.1
[M+HCOO]- 458.85358 168.9
[M+CH3COO]- 472.86923 218.4
[M+Na-2H]- 434.83005 175.0
[M]+ 413.85483 179.4
[M]- 413.85593 179.4
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