CID 83717278

3-(4-phenoxyphenyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C15H10O3
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C#CC(=O)O
InChI
InChI=1S/C15H10O3/c16-15(17)11-8-12-6-9-14(10-7-12)18-13-4-2-1-3-5-13/h1-7,9-10H,(H,16,17)
InChIKey
XGBAAPQXFZCWGB-UHFFFAOYSA-N
Compound name
3-(4-phenoxyphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.06299 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.070266 157.9
[M+Na]+ 261.052208 167.7
[M-H]- 237.055714 161.0
[M+NH4]+ 256.096813 172.4
[M+K]+ 277.026148 161.3
[M+H-H2O]+ 221.060250 144.8
[M+HCOO]- 283.061191 174.5
[M+CH3COO]- 297.076841 194.3
[M+Na-2H]- 259.037656 161.4
[M]+ 238.06244142 152.3
[M]- 238.06353858 152.3
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.