CID 3253018

Methyl 3-oxo-2,2,4,5,5-pentachloro-4-pentenoate

Structural Information

Molecular Formula
C6H3Cl5O3
SMILES
COC(=O)C(C(=O)C(=C(Cl)Cl)Cl)(Cl)Cl
InChI
InChI=1S/C6H3Cl5O3/c1-14-5(13)6(10,11)3(12)2(7)4(8)9/h1H3
InChIKey
QJPUSGMFJYGJHB-UHFFFAOYSA-N
Compound name
methyl 2,2,4,5,5-pentachloro-3-oxopent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.85248 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.85976 149.9
[M+Na]+ 320.84170 157.1
[M-H]- 296.84520 146.6
[M+NH4]+ 315.88630 164.9
[M+K]+ 336.81564 153.1
[M+H-H2O]+ 280.84974 150.0
[M+HCOO]- 342.85068 144.6
[M+CH3COO]- 356.86633 199.4
[M+Na-2H]- 318.82715 148.7
[M]+ 297.85193 150.2
[M]- 297.85303 150.2
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.