CID 71392762

1,7-dichloroheptan-2-one

Structural Information

Molecular Formula
C7H12Cl2O
SMILES
C(CCC(=O)CCl)CCCl
InChI
InChI=1S/C7H12Cl2O/c8-5-3-1-2-4-7(10)6-9/h1-6H2
InChIKey
FOUXBRHSPNDRKS-UHFFFAOYSA-N
Compound name
1,7-dichloroheptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

182.02652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.033796 136.1
[M+Na]+ 205.015738 144.1
[M-H]- 181.019244 135.5
[M+NH4]+ 200.060343 157.3
[M+K]+ 220.989678 140.0
[M+H-H2O]+ 165.023780 133.3
[M+HCOO]- 227.024721 149.4
[M+CH3COO]- 241.040371 180.9
[M+Na-2H]- 203.001186 140.3
[M]+ 182.02597142 140.4
[M]- 182.02706858 140.4
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