CID 386477

Nsc678503

Structural Information

Molecular Formula
C9H12Cl2O
SMILES
CCCCCC1=CC(=O)C1(Cl)Cl
InChI
InChI=1S/C9H12Cl2O/c1-2-3-4-5-7-6-8(12)9(7,10)11/h6H,2-5H2,1H3
InChIKey
ZBKIZLWSUASELA-UHFFFAOYSA-N
Compound name
4,4-dichloro-3-pentylcyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.02652 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03380 133.0
[M+Na]+ 229.01574 143.0
[M-H]- 205.01924 136.4
[M+NH4]+ 224.06034 149.6
[M+K]+ 244.98968 140.5
[M+H-H2O]+ 189.02378 126.7
[M+HCOO]- 251.02472 147.0
[M+CH3COO]- 265.04037 188.6
[M+Na-2H]- 227.00119 138.6
[M]+ 206.02597 146.7
[M]- 206.02707 146.7
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.