CID 242706

Octyl trichloroacetate

Structural Information

Molecular Formula
C10H17Cl3O2
SMILES
CCCCCCCCOC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H17Cl3O2/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2-8H2,1H3
InChIKey
GNKXBEJZRKOBKI-UHFFFAOYSA-N
Compound name
octyl 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

274.02942 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03670 158.5
[M+Na]+ 297.01864 165.9
[M-H]- 273.02214 157.0
[M+NH4]+ 292.06324 176.4
[M+K]+ 312.99258 160.7
[M+H-H2O]+ 257.02668 156.2
[M+HCOO]- 319.02762 164.4
[M+CH3COO]- 333.04327 195.8
[M+Na-2H]- 295.00409 160.9
[M]+ 274.02887 164.6
[M]- 274.02997 164.6
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