CID 44838

Trichloroisopropyl 2-ethylbutyrate

Structural Information

Molecular Formula
C9H15Cl3O2
SMILES
CCC(CC)C(=O)OC(C)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H15Cl3O2/c1-4-7(5-2)8(13)14-6(3)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKey
VEXVHEBQGLIYEH-UHFFFAOYSA-N
Compound name
1,1,1-trichloropropan-2-yl 2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.01376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02104 151.3
[M+Na]+ 283.00298 158.7
[M-H]- 259.00648 150.3
[M+NH4]+ 278.04758 169.7
[M+K]+ 298.97692 154.6
[M+H-H2O]+ 243.01102 149.7
[M+HCOO]- 305.01196 155.9
[M+CH3COO]- 319.02761 194.6
[M+Na-2H]- 280.98843 152.2
[M]+ 260.01321 156.1
[M]- 260.01431 156.1
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.