CID 168056

Valeric acid, 2-propyl-, 2,2,2-trichloroethyl ester

Structural Information

Molecular Formula
C10H17Cl3O2
SMILES
CCCC(CCC)C(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C10H17Cl3O2/c1-3-5-8(6-4-2)9(14)15-7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKey
GYNPFWLPLYKDGO-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.02942 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03670 157.4
[M+Na]+ 297.01864 164.6
[M-H]- 273.02214 156.1
[M+NH4]+ 292.06324 175.2
[M+K]+ 312.99258 159.8
[M+H-H2O]+ 257.02668 155.3
[M+HCOO]- 319.02762 162.5
[M+CH3COO]- 333.04327 196.6
[M+Na-2H]- 295.00409 158.7
[M]+ 274.02887 163.0
[M]- 274.02997 163.0
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

No patent data available for this compound.