CID 43841

61888-64-0

Structural Information

Molecular Formula
C19H21ClO3
SMILES
CCCCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C19H21ClO3/c1-2-3-4-9-23-18-11-14(12-19(21)22)10-16(13-18)15-5-7-17(20)8-6-15/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,21,22)
InChIKey
ZBVRSHIQQHJODM-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-5-pentoxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

332.11792 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12520 177.1
[M+Na]+ 355.10714 184.5
[M-H]- 331.11064 182.1
[M+NH4]+ 350.15174 191.3
[M+K]+ 371.08108 178.5
[M+H-H2O]+ 315.11518 170.0
[M+HCOO]- 377.11612 193.6
[M+CH3COO]- 391.13177 207.7
[M+Na-2H]- 353.09259 178.2
[M]+ 332.11737 182.5
[M]- 332.11847 182.5
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