CID 518275

2,4,5-t isooctyl ester

Structural Information

Molecular Formula
C16H21Cl3O3
SMILES
CC(C)CCCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3
InChIKey
LRDPQMJVRJVAOH-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2
References

397
Patents

366.05563 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06291 177.6
[M+Na]+ 389.04485 185.7
[M-H]- 365.04835 179.3
[M+NH4]+ 384.08945 192.2
[M+K]+ 405.01879 179.8
[M+H-H2O]+ 349.05289 173.6
[M+HCOO]- 411.05383 184.0
[M+CH3COO]- 425.06948 214.5
[M+Na-2H]- 387.03030 175.9
[M]+ 366.05508 186.7
[M]- 366.05618 186.7
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