CID 13013468

4-phenoxybut-2-ynoic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C1=CC=C(C=C1)OCC#CC(=O)O
InChI
InChI=1S/C10H8O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)
InChIKey
DNPROWPENSPRLT-UHFFFAOYSA-N
Compound name
4-phenoxybut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.04735 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.054626 138.8
[M+Na]+ 199.036568 148.3
[M-H]- 175.040074 139.7
[M+NH4]+ 194.081173 155.9
[M+K]+ 215.010508 144.6
[M+H-H2O]+ 159.044610 127.2
[M+HCOO]- 221.045551 155.9
[M+CH3COO]- 235.061201 183.5
[M+Na-2H]- 197.022016 143.6
[M]+ 176.04680142 133.9
[M]- 176.04789858 133.9
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

No patent data available for this compound.