CID 2888241

35679-93-7

Structural Information

Molecular Formula
C13H12O5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)O)C
InChI
InChI=1S/C13H12O5/c1-7-8(2)13(16)18-11-5-9(3-4-10(7)11)17-6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
JMGNOTZDXBJUJC-UHFFFAOYSA-N
Compound name
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.06847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 149.3
[M+Na]+ 271.057688 159.7
[M-H]- 247.061194 154.3
[M+NH4]+ 266.102293 166.3
[M+K]+ 287.031628 158.5
[M+H-H2O]+ 231.065730 143.2
[M+HCOO]- 293.066671 170.4
[M+CH3COO]- 307.082321 193.0
[M+Na-2H]- 269.043136 155.3
[M]+ 248.06792142 155.1
[M]- 248.06901858 155.1
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