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

12
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 156.7
[M-H]- 239.04805 155.7
[M+NH4]+ 258.08915 168.0
[M+K]+ 279.01849 154.0
[M+H-H2O]+ 223.05259 144.8
[M+HCOO]- 285.05353 163.8
[M+CH3COO]- 299.06918 185.1
[M+Na-2H]- 261.03000 155.5
[M]+ 240.05478 148.8
[M]- 240.05588 148.8
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

patents stripe