CID 11019434

5-(r)-acetoxy-1-chlorohexane

Structural Information

Molecular Formula
C8H15ClO2
SMILES
C[C@H](CCCCCl)OC(=O)C
InChI
InChI=1S/C8H15ClO2/c1-7(11-8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKey
CCAJQWQPQNZYTE-SSDOTTSWSA-N
Compound name
[(2R)-6-chlorohexan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

178.07605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.083326 138.3
[M+Na]+ 201.065268 145.4
[M-H]- 177.068774 138.4
[M+NH4]+ 196.109873 159.5
[M+K]+ 217.039208 143.7
[M+H-H2O]+ 161.073310 134.6
[M+HCOO]- 223.074251 155.7
[M+CH3COO]- 237.089901 181.2
[M+Na-2H]- 199.050716 141.5
[M]+ 178.07550142 143.0
[M]- 178.07659858 143.0
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