CID 98630

1-(4-methoxyphenyl)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H16O3
SMILES
COC1=CC=C(C=C1)C2(CCCC2)C(=O)O
InChI
InChI=1S/C13H16O3/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKey
OMMROWIAJMZSLF-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

243
Patents

220.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 149.5
[M+Na]+ 243.09916 155.8
[M-H]- 219.10266 154.8
[M+NH4]+ 238.14376 170.6
[M+K]+ 259.07310 153.5
[M+H-H2O]+ 203.10720 144.0
[M+HCOO]- 265.10814 170.5
[M+CH3COO]- 279.12379 183.8
[M+Na-2H]- 241.08461 152.5
[M]+ 220.10939 148.0
[M]- 220.11049 148.0
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