CID 203493

14569-74-5

Structural Information

Molecular Formula
C22H20Cl2O6
SMILES
CC1=C(C=CC(=C1)Cl)OCC(=O)OCC#CCOC(=O)COC2=C(C=C(C=C2)Cl)C
InChI
InChI=1S/C22H20Cl2O6/c1-15-11-17(23)5-7-19(15)29-13-21(25)27-9-3-4-10-28-22(26)14-30-20-8-6-18(24)12-16(20)2/h5-8,11-12H,9-10,13-14H2,1-2H3
InChIKey
MDDXOTKGUJAELO-UHFFFAOYSA-N
Compound name
4-[2-(4-chloro-2-methylphenoxy)acetyl]oxybut-2-ynyl 2-(4-chloro-2-methylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0637 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07098 196.3
[M+Na]+ 473.05292 207.2
[M-H]- 449.05642 200.4
[M+NH4]+ 468.09752 205.9
[M+K]+ 489.02686 199.9
[M+H-H2O]+ 433.06096 184.0
[M+HCOO]- 495.06190 204.0
[M+CH3COO]- 509.07755 229.4
[M+Na-2H]- 471.03837 194.1
[M]+ 450.06315 201.8
[M]- 450.06425 201.8
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

No patent data available for this compound.