CID 170870

Einecs 256-659-1

Structural Information

Molecular Formula
C26H41ClO4
SMILES
CCCCCCCCCCCCC(C(=O)Cl)OC1=CC(=C(C=C1)OC(=O)C)C(C)(C)C
InChI
InChI=1S/C26H41ClO4/c1-6-7-8-9-10-11-12-13-14-15-16-24(25(27)29)31-21-17-18-23(30-20(2)28)22(19-21)26(3,4)5/h17-19,24H,6-16H2,1-5H3
InChIKey
CIKIBKBOYUJPFA-UHFFFAOYSA-N
Compound name
[2-tert-butyl-4-(1-chloro-1-oxotetradecan-2-yl)oxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

452.26935 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.27663 215.4
[M+Na]+ 475.25857 218.4
[M-H]- 451.26207 217.2
[M+NH4]+ 470.30317 225.6
[M+K]+ 491.23251 213.6
[M+H-H2O]+ 435.26661 208.4
[M+HCOO]- 497.26755 226.6
[M+CH3COO]- 511.28320 235.5
[M+Na-2H]- 473.24402 210.5
[M]+ 452.26880 226.4
[M]- 452.26990 226.4
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

patents stripe