CID 165896745

2785347-14-8

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]+ 235.060106 149.7
[M+Na]+ 257.042048 159.6
[M-H]- 233.045554 151.0
[M+NH4]+ 252.086653 164.9
[M+K]+ 273.015988 156.9
[M+H-H2O]+ 217.050090 137.9
[M+HCOO]- 279.051031 165.8
[M+CH3COO]- 293.066681 195.5
[M+Na-2H]- 255.027496 151.3
[M]+ 234.05228142 147.6
[M]- 234.05337858 147.6
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.