CID 348718

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

176.04735 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.054626 138.0
[M+Na]+ 199.036568 148.3
[M-H]- 175.040074 139.3
[M+NH4]+ 194.081173 155.5
[M+K]+ 215.010508 144.7
[M+H-H2O]+ 159.044610 126.7
[M+HCOO]- 221.045551 155.1
[M+CH3COO]- 235.061201 184.6
[M+Na-2H]- 197.022016 142.2
[M]+ 176.04680142 133.5
[M]- 176.04789858 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