CID 247395

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

Structural Information

Molecular Formula
C10H8O3
SMILES
COC1=CC=C(C=C1)C#CC(=O)O
InChI
InChI=1S/C10H8O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,1H3,(H,11,12)
InChIKey
AYEMXGNOKZRIOC-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

176.04735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 138.0
[M+Na]+ 199.03657 148.3
[M-H]- 175.04007 139.3
[M+NH4]+ 194.08117 155.5
[M+K]+ 215.01051 144.7
[M+H-H2O]+ 159.04461 126.7
[M+HCOO]- 221.04555 155.1
[M+CH3COO]- 235.06120 184.6
[M+Na-2H]- 197.02202 142.2
[M]+ 176.04680 133.5
[M]- 176.04790 133.5
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