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]+ 205.08592 145.4
[M+Na]+ 227.06786 154.8
[M-H]- 203.07136 146.2
[M+NH4]+ 222.11246 161.7
[M+K]+ 243.04180 150.7
[M+H-H2O]+ 187.07590 133.6
[M+HCOO]- 249.07684 161.8
[M+CH3COO]- 263.09249 191.2
[M+Na-2H]- 225.05331 148.7
[M]+ 204.07809 141.6
[M]- 204.07919 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.