CID 138500

4-propoxybenzoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
GDFUWFOCYZZGQU-UHFFFAOYSA-N
Compound name
4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1398
Patents

180.07864 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.7
[M+Na]+ 203.06786 149.7
[M+NH4]+ 198.11246 145.4
[M+K]+ 219.04180 144.1
[M-H]- 179.07136 138.7
[M+Na-2H]- 201.05331 143.6
[M]+ 180.07809 139.5
[M]- 180.07919 139.5
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