CID 72971

4-butoxybenzoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey
LAUFPZPAKULAGB-UHFFFAOYSA-N
Compound name
4-butoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1309
Patents

194.0943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 142.2
[M+Na]+ 217.08352 154.0
[M+NH4]+ 212.12812 149.7
[M+K]+ 233.05746 148.2
[M-H]- 193.08702 143.1
[M+Na-2H]- 215.06897 147.8
[M]+ 194.09375 144.0
[M]- 194.09485 144.0
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