CID 15559699

Heptachlor epoxide

Structural Information

Molecular Formula
C10H5Cl7O
SMILES
[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4-,5+,8+,9-/m0/s1
InChIKey
ZXFXBSWRVIQKOD-UOFFAGTMSA-N
Compound name
(1S,2R,3S,5S,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

142
References

1005
Patents

385.816 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.823276 185.3
[M+Na]+ 408.805218 194.3
[M-H]- 384.808724 180.6
[M+NH4]+ 403.849823 199.7
[M+K]+ 424.779158 190.5
[M+H-H2O]+ 368.813260 184.2
[M+HCOO]- 430.814201 168.6
[M+CH3COO]- 444.829851 189.2
[M+Na-2H]- 406.790666 179.6
[M]+ 385.81545142 182.1
[M]- 385.81654858 182.1
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