CID 3055701

72766-00-8

Structural Information

Molecular Formula
C13H14O4
SMILES
CCC(C1=CC2=C(C=C1)OCCC2=O)C(=O)O
InChI
InChI=1S/C13H14O4/c1-2-9(13(15)16)8-3-4-12-10(7-8)11(14)5-6-17-12/h3-4,7,9H,2,5-6H2,1H3,(H,15,16)
InChIKey
UFGVRLKWGCVRSB-UHFFFAOYSA-N
Compound name
2-(4-oxo-2,3-dihydrochromen-6-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 149.5
[M+Na]+ 257.07842 155.9
[M-H]- 233.08192 153.0
[M+NH4]+ 252.12302 166.2
[M+K]+ 273.05236 154.8
[M+H-H2O]+ 217.08646 143.5
[M+HCOO]- 279.08740 166.5
[M+CH3COO]- 293.10305 189.8
[M+Na-2H]- 255.06387 153.7
[M]+ 234.08865 149.5
[M]- 234.08975 149.5
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.