CID 2779323

3-(cyclopentyloxy)-4-methoxybenzoic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=C(C=C(C=C1)C(=O)O)OC2CCCC2
InChI
InChI=1S/C13H16O4/c1-16-11-7-6-9(13(14)15)8-12(11)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
InChIKey
RVADCQWIQKYXBJ-UHFFFAOYSA-N
Compound name
3-cyclopentyloxy-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

150
Patents

236.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.7
[M+Na]+ 259.09408 157.7
[M-H]- 235.09758 157.0
[M+NH4]+ 254.13868 170.3
[M+K]+ 275.06802 155.9
[M+H-H2O]+ 219.10212 145.5
[M+HCOO]- 281.10306 172.9
[M+CH3COO]- 295.11871 187.5
[M+Na-2H]- 257.07953 153.0
[M]+ 236.10431 151.7
[M]- 236.10541 151.7
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