CID 22833294

(1s,4r)-1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylidenebicyclo[2.2.1]heptane

Structural Information

Molecular Formula
C10H9Cl7
SMILES
CC1(C(=C)[C@@]2(C([C@]1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8,16)17/h5H,1H2,2-3H3/t5?,7-,8-/m0/s1
InChIKey
HBQPGVWPSQGTJK-TWELXNIESA-N
Compound name
(1S,4R)-1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylidenebicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

79
Patents

373.8524 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.859676 174.3
[M+Na]+ 396.841618 183.4
[M-H]- 372.845124 169.0
[M+NH4]+ 391.886223 194.6
[M+K]+ 412.815558 177.2
[M+H-H2O]+ 356.849660 175.2
[M+HCOO]- 418.850601 160.4
[M+CH3COO]- 432.866251 179.5
[M+Na-2H]- 394.827066 170.9
[M]+ 373.85185142 167.0
[M]- 373.85294858 167.0
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