CID 75824

2630-15-1

Structural Information

Molecular Formula
C16H21Cl3O3
SMILES
CCCCCCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C16H21Cl3O3/c1-2-3-4-5-6-7-8-21-16(20)11-22-15-10-13(18)12(17)9-14(15)19/h9-10H,2-8,11H2,1H3
InChIKey
VXWISAHTAQYMSH-UHFFFAOYSA-N
Compound name
octyl 2-(2,4,5-trichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.05563 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06291 178.6
[M+Na]+ 389.04485 186.9
[M-H]- 365.04835 180.1
[M+NH4]+ 384.08945 193.2
[M+K]+ 405.01879 180.5
[M+H-H2O]+ 349.05289 174.3
[M+HCOO]- 411.05383 185.8
[M+CH3COO]- 425.06948 213.7
[M+Na-2H]- 387.03030 177.8
[M]+ 366.05508 188.1
[M]- 366.05618 188.1
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

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