CID 167742595

4-(4-ethynylphenoxy)butanoic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
C#CC1=CC=C(C=C1)OCCCC(=O)O
InChI
InChI=1S/C12H12O3/c1-2-10-5-7-11(8-6-10)15-9-3-4-12(13)14/h1,5-8H,3-4,9H2,(H,13,14)
InChIKey
CCMWGQBGZAZQKM-UHFFFAOYSA-N
Compound name
4-(4-ethynylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 145.4
[M+Na]+ 227.067858 154.8
[M-H]- 203.071364 146.2
[M+NH4]+ 222.112463 161.7
[M+K]+ 243.041798 150.7
[M+H-H2O]+ 187.075900 133.6
[M+HCOO]- 249.076841 161.8
[M+CH3COO]- 263.092491 191.2
[M+Na-2H]- 225.053306 148.7
[M]+ 204.07809142 141.6
[M]- 204.07918858 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.