CID 522524

Endrin aldehyde

Structural Information

Molecular Formula
C12H8Cl6O
SMILES
C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O
InChI
InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2
InChIKey
HCTWZIFNBBCVGM-UHFFFAOYSA-N
Compound name
3,4,5,6,6,7-hexachloropentacyclo[6.3.0.02,4.03,7.05,9]undecane-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

138
Patents

377.87064 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.87792 185.9
[M+Na]+ 400.85986 197.0
[M-H]- 376.86336 182.9
[M+NH4]+ 395.90446 207.9
[M+K]+ 416.83380 189.2
[M+H-H2O]+ 360.86790 185.7
[M+HCOO]- 422.86884 172.6
[M+CH3COO]- 436.88449 191.4
[M+Na-2H]- 398.84531 182.5
[M]+ 377.87009 187.3
[M]- 377.87119 187.3
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