CID 182439

7-(carboxymethoxy)-4-methylcoumarin

Structural Information

Molecular Formula
C12H10O5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)O
InChI
InChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey
SGCOMUOACCXIKH-UHFFFAOYSA-N
Compound name
2-(4-methyl-2-oxochromen-7-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

104
Patents

234.05283 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06011 144.9
[M+Na]+ 257.04205 154.8
[M-H]- 233.04555 149.7
[M+NH4]+ 252.08665 162.1
[M+K]+ 273.01599 153.8
[M+H-H2O]+ 217.05009 138.8
[M+HCOO]- 279.05103 166.4
[M+CH3COO]- 293.06668 188.6
[M+Na-2H]- 255.02750 152.1
[M]+ 234.05228 149.9
[M]- 234.05338 149.9
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