CID 8266

Chlorendic acid

Structural Information

Molecular Formula
C9H4Cl6O4
SMILES
C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
InChIKey
DJKGDNKYTKCJKD-UHFFFAOYSA-N
Compound name
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

23
References

4850
Patents

385.82407 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.83135 168.1
[M+Na]+ 408.81329 178.2
[M-H]- 384.81679 163.8
[M+NH4]+ 403.85789 187.1
[M+K]+ 424.78723 172.6
[M+H-H2O]+ 368.82133 171.5
[M+HCOO]- 430.82227 157.3
[M+CH3COO]- 444.83792 211.1
[M+Na-2H]- 406.79874 165.6
[M]+ 385.82352 166.3
[M]- 385.82462 166.3
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