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]+ 275.023636 154.4
[M+Na]+ 297.005578 162.4
[M-H]- 273.009084 159.7
[M+NH4]+ 292.050183 171.8
[M+K]+ 312.979518 158.4
[M+H-H2O]+ 257.013620 150.2
[M+HCOO]- 319.014561 163.2
[M+CH3COO]- 333.030211 190.9
[M+Na-2H]- 294.991026 158.5
[M]+ 274.01581142 154.9
[M]- 274.01690858 154.9
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.