CID 23725103

Endosulfan hydroxycarboxylate

Structural Information

Molecular Formula
C9H6Cl6O3
SMILES
C(C1C([C@]2(C(=C([C@@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)O
InChI
InChI=1S/C9H6Cl6O3/c10-4-5(11)8(13)3(6(17)18)2(1-16)7(4,12)9(8,14)15/h2-3,16H,1H2,(H,17,18)/t2?,3?,7-,8+/m0/s1
InChIKey
FRIUQOVIFXLRKA-MUCAPTIRSA-N
Compound name
(1R,4S)-1,4,5,6,7,7-hexachloro-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.84482 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.85210 168.3
[M+Na]+ 394.83404 177.3
[M+NH4]+ 389.87864 176.9
[M+K]+ 410.80798 170.2
[M-H]- 370.83754 165.3
[M+Na-2H]- 392.81949 171.0
[M]+ 371.84427 170.1
[M]- 371.84537 170.1
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.