CID 50990485

4-(2-chlorophenyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C12H13ClO3
SMILES
C1COCCC1(C2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C12H13ClO3/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKey
GFRLHYDLHJNYMU-UHFFFAOYSA-N
Compound name
4-(2-chlorophenyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.05533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06261 150.1
[M+Na]+ 263.04455 163.2
[M+NH4]+ 258.08915 160.1
[M+K]+ 279.01849 155.1
[M-H]- 239.04805 154.6
[M+Na-2H]- 261.03000 158.2
[M]+ 240.05478 153.7
[M]- 240.05588 153.7
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