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 154.4
[M+Na]+ 297.00558 162.4
[M-H]- 273.00908 159.7
[M+NH4]+ 292.05018 171.8
[M+K]+ 312.97952 158.4
[M+H-H2O]+ 257.01362 150.2
[M+HCOO]- 319.01456 163.2
[M+CH3COO]- 333.03021 190.9
[M+Na-2H]- 294.99103 158.5
[M]+ 274.01581 154.9
[M]- 274.01691 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.