CID 43119055

4-(2,4-dichlorophenyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C12H12Cl2O3
SMILES
C1COCCC1(C2=C(C=C(C=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C12H12Cl2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKey
XFQPNIVUNWVKAI-UHFFFAOYSA-N
Compound name
4-(2,4-dichlorophenyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.01636 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.02364 154.8
[M+Na]+ 297.00558 168.7
[M+NH4]+ 292.05018 164.8
[M+K]+ 312.97952 160.2
[M-H]- 273.00908 159.2
[M+Na-2H]- 294.99103 162.7
[M]+ 274.01581 158.8
[M]- 274.01691 158.8
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.