CID 205112

17413-88-6

Structural Information

Molecular Formula
C13H15ClO3
SMILES
C1CCC(CC1)(C(=O)O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H15ClO3/c14-10-4-6-11(7-5-10)17-13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
InChIKey
XRQXJWMGDYGCDU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenoxy)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

254.07097 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 154.6
[M+Na]+ 277.06019 160.7
[M-H]- 253.06369 159.3
[M+NH4]+ 272.10479 173.2
[M+K]+ 293.03413 156.7
[M+H-H2O]+ 237.06823 149.1
[M+HCOO]- 299.06917 168.9
[M+CH3COO]- 313.08482 188.1
[M+Na-2H]- 275.04564 158.5
[M]+ 254.07042 153.1
[M]- 254.07152 153.1
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