CID 34706

Bis(4-chlorophenoxy)acetic acid

Structural Information

Molecular Formula
C14H10Cl2O4
SMILES
C1=CC(=CC=C1OC(C(=O)O)OC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H10Cl2O4/c15-9-1-5-11(6-2-9)19-14(13(17)18)20-12-7-3-10(16)4-8-12/h1-8,14H,(H,17,18)
InChIKey
ZKNSZZXBPSICFK-UHFFFAOYSA-N
Compound name
2,2-bis(4-chlorophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

89
Patents

311.9956 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.00288 160.8
[M+Na]+ 334.98482 169.5
[M-H]- 310.98832 166.0
[M+NH4]+ 330.02942 175.9
[M+K]+ 350.95876 164.5
[M+H-H2O]+ 294.99286 155.4
[M+HCOO]- 356.99380 173.3
[M+CH3COO]- 371.00945 199.1
[M+Na-2H]- 332.97027 163.8
[M]+ 311.99505 166.4
[M]- 311.99615 166.4
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