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]+ 235.06011 149.7
[M+Na]+ 257.04205 159.6
[M-H]- 233.04555 151.0
[M+NH4]+ 252.08665 164.9
[M+K]+ 273.01599 156.9
[M+H-H2O]+ 217.05009 137.9
[M+HCOO]- 279.05103 165.8
[M+CH3COO]- 293.06668 195.5
[M+Na-2H]- 255.02750 151.3
[M]+ 234.05228 147.6
[M]- 234.05338 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.