CID 39466

Bis(o-chlorophenoxy)acetic acid

Structural Information

Molecular Formula
C14H10Cl2O4
SMILES
C1=CC=C(C(=C1)OC(C(=O)O)OC2=CC=CC=C2Cl)Cl
InChI
InChI=1S/C14H10Cl2O4/c15-9-5-1-3-7-11(9)19-14(13(17)18)20-12-8-4-2-6-10(12)16/h1-8,14H,(H,17,18)
InChIKey
XBYHGNVNQLXAGB-UHFFFAOYSA-N
Compound name
2,2-bis(2-chlorophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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

No literature data available for this compound.

Patent stripe

patents stripe