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]+ 177.05463 138.8
[M+Na]+ 199.03657 148.3
[M-H]- 175.04007 139.7
[M+NH4]+ 194.08117 155.9
[M+K]+ 215.01051 144.6
[M+H-H2O]+ 159.04461 127.2
[M+HCOO]- 221.04555 155.9
[M+CH3COO]- 235.06120 183.5
[M+Na-2H]- 197.02202 143.6
[M]+ 176.04680 133.9
[M]- 176.04790 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.