CID 165896745

3-(methoxycarbonyl)-5-(prop-2-yn-1-yloxy)benzoicacid

Structural Information

Molecular Formula
C12H10O5
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)O)OCC#C
InChI
InChI=1S/C12H10O5/c1-3-4-17-10-6-8(11(13)14)5-9(7-10)12(15)16-2/h1,5-7H,4H2,2H3,(H,13,14)
InChIKey
FWXAXKPOVUEERU-UHFFFAOYSA-N
Compound name
3-methoxycarbonyl-5-prop-2-ynoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05283 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06011 147.5
[M+Na]+ 257.04205 158.0
[M+NH4]+ 252.08665 149.7
[M+K]+ 273.01599 151.2
[M-H]- 233.04555 138.9
[M+Na-2H]- 255.02750 148.6
[M]+ 234.05228 145.4
[M]- 234.05338 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.