CID 15131568

Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester

Structural Information

Molecular Formula
C26H40Cl2O5
SMILES
CCCCCCCCCCCCCCCCOC(=O)OC1=C(C=C(C=C1Cl)C(=O)OCC)Cl
InChI
InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3
InChIKey
DFMGMJBWBQNZNK-UHFFFAOYSA-N
Compound name
ethyl 3,5-dichloro-4-hexadecoxycarbonyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

502.22528 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.23256 222.2
[M+Na]+ 525.21450 226.3
[M-H]- 501.21800 223.4
[M+NH4]+ 520.25910 231.2
[M+K]+ 541.18844 219.7
[M+H-H2O]+ 485.22254 215.3
[M+HCOO]- 547.22348 231.3
[M+CH3COO]- 561.23913 240.3
[M+Na-2H]- 523.19995 216.4
[M]+ 502.22473 237.0
[M]- 502.22583 237.0
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