CID 214550

(3-chloro-4-cyclohexylphenyl)acetic acid

Structural Information

Molecular Formula
C14H17ClO2
SMILES
C1CCC(CC1)C2=C(C=C(C=C2)CC(=O)O)Cl
InChI
InChI=1S/C14H17ClO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,16,17)
InChIKey
NOSBFRZPIIBRLZ-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-cyclohexylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

252.0917 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09898 156.0
[M+Na]+ 275.08092 161.7
[M-H]- 251.08442 160.5
[M+NH4]+ 270.12552 173.0
[M+K]+ 291.05486 156.7
[M+H-H2O]+ 235.08896 150.1
[M+HCOO]- 297.08990 169.7
[M+CH3COO]- 311.10555 190.6
[M+Na-2H]- 273.06637 157.5
[M]+ 252.09115 153.4
[M]- 252.09225 153.4
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