CID 129559

Ks 504e

Structural Information

Molecular Formula
C7H3Cl7O2
SMILES
C(=O)C1=C(C(C(C1(Cl)Cl)O)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H3Cl7O2/c8-5(9)2(1-15)3(7(12,13)14)6(10,11)4(5)16/h1,4,16H
InChIKey
DXCKXLJBDSYGTI-UHFFFAOYSA-N
Compound name
3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)cyclopentene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.7953 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.80258 174.5
[M+Na]+ 386.78452 181.8
[M-H]- 362.78802 168.4
[M+NH4]+ 381.82912 188.3
[M+K]+ 402.75846 177.8
[M+H-H2O]+ 346.79256 174.6
[M+HCOO]- 408.79350 160.2
[M+CH3COO]- 422.80915 210.4
[M+Na-2H]- 384.76997 170.5
[M]+ 363.79475 167.3
[M]- 363.79585 167.3
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

No patent data available for this compound.