CID 3062473

Af 526

Structural Information

Molecular Formula
C17H21ClO4
SMILES
C1CCC(CC1)C(C2=CC=C(C=C2)Cl)OC(=O)CCC(=O)O
InChI
InChI=1S/C17H21ClO4/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)22-16(21)11-10-15(19)20/h6-9,12,17H,1-5,10-11H2,(H,19,20)
InChIKey
XPDBZDWPJYINFH-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.11282 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12010 173.7
[M+Na]+ 347.10204 176.8
[M-H]- 323.10554 177.6
[M+NH4]+ 342.14664 187.2
[M+K]+ 363.07598 172.8
[M+H-H2O]+ 307.11008 167.1
[M+HCOO]- 369.11102 185.1
[M+CH3COO]- 383.12667 202.9
[M+Na-2H]- 345.08749 172.3
[M]+ 324.11227 172.9
[M]- 324.11337 172.9
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

No patent data available for this compound.