CID 18778959

2-(4-ethynylphenoxy)acetic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C#CC1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C10H8O3/c1-2-8-3-5-9(6-4-8)13-7-10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKey
QRWYZZRWMGQSIF-UHFFFAOYSA-N
Compound name
2-(4-ethynylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

176.04735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 137.3
[M+Na]+ 199.03657 147.5
[M-H]- 175.04007 138.5
[M+NH4]+ 194.08117 154.6
[M+K]+ 215.01051 143.9
[M+H-H2O]+ 159.04461 126.0
[M+HCOO]- 221.04555 154.4
[M+CH3COO]- 235.06120 185.8
[M+Na-2H]- 197.02202 141.6
[M]+ 176.04680 133.0
[M]- 176.04790 133.0
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

patents stripe