CID 88631

4-butylbenzoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChIKey
JFKUBRAOUZEZSL-UHFFFAOYSA-N
Compound name
4-butylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1700
Patents

178.09938 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.1
[M+Na]+ 201.08860 151.4
[M+NH4]+ 196.13320 147.2
[M+K]+ 217.06254 145.1
[M-H]- 177.09210 140.6
[M+Na-2H]- 199.07405 145.3
[M]+ 178.09883 141.2
[M]- 178.09993 141.2
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