CID 71703

Hexaprofen

Structural Information

Molecular Formula
C15H20O2
SMILES
CC(C1=CC=C(C=C1)C2CCCCC2)C(=O)O
InChI
InChI=1S/C15H20O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,16,17)
InChIKey
YTUMWOBUZOYYJQ-UHFFFAOYSA-N
Compound name
2-(4-cyclohexylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

160
Patents

232.14633 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 154.7
[M+Na]+ 255.13555 157.9
[M-H]- 231.13905 158.9
[M+NH4]+ 250.18015 171.2
[M+K]+ 271.10949 155.0
[M+H-H2O]+ 215.14359 147.8
[M+HCOO]- 277.14453 171.5
[M+CH3COO]- 291.16018 189.6
[M+Na-2H]- 253.12100 155.6
[M]+ 232.14578 149.2
[M]- 232.14688 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe