CID 35400

Bis(p-chlorophenoxy)acetic acid cyclohexyl ester

Structural Information

Molecular Formula
C20H20Cl2O4
SMILES
C1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H20Cl2O4/c21-14-6-10-17(11-7-14)25-20(26-18-12-8-15(22)9-13-18)19(23)24-16-4-2-1-3-5-16/h6-13,16,20H,1-5H2
InChIKey
VXPXCNZMCSKVAS-UHFFFAOYSA-N
Compound name
cyclohexyl 2,2-bis(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07385 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08113 187.4
[M+Na]+ 417.06307 192.1
[M-H]- 393.06657 195.1
[M+NH4]+ 412.10767 199.0
[M+K]+ 433.03701 187.0
[M+H-H2O]+ 377.07111 179.3
[M+HCOO]- 439.07205 196.3
[M+CH3COO]- 453.08770 215.3
[M+Na-2H]- 415.04852 187.0
[M]+ 394.07330 190.0
[M]- 394.07440 190.0
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