CID 11275655

4-chlorobutyl 3-chloropropanoate

Structural Information

Molecular Formula
C7H12Cl2O2
SMILES
C(CCCl)COC(=O)CCCl
InChI
InChI=1S/C7H12Cl2O2/c8-4-1-2-6-11-7(10)3-5-9/h1-6H2
InChIKey
GEXJJRFMEPZBNW-UHFFFAOYSA-N
Compound name
4-chlorobutyl 3-chloropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

198.02144 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02872 138.7
[M+Na]+ 221.01066 146.8
[M-H]- 197.01416 138.2
[M+NH4]+ 216.05526 159.4
[M+K]+ 236.98460 143.2
[M+H-H2O]+ 181.01870 135.9
[M+HCOO]- 243.01964 152.4
[M+CH3COO]- 257.03529 182.1
[M+Na-2H]- 218.99611 143.0
[M]+ 198.02089 144.4
[M]- 198.02199 144.4
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

patents stripe