CID 677037

(2e)-3-(4-oxo-4h-chromen-3-yl)acrylic acid

Structural Information

Molecular Formula
C12H8O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=CO2)/C=C/C(=O)O
InChI
InChI=1S/C12H8O4/c13-11(14)6-5-8-7-16-10-4-2-1-3-9(10)12(8)15/h1-7H,(H,13,14)/b6-5+
InChIKey
JTKDMUFCCJDYLT-AATRIKPKSA-N
Compound name
(E)-3-(4-oxochromen-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

216.04225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.049526 141.2
[M+Na]+ 239.031468 150.8
[M-H]- 215.034974 145.8
[M+NH4]+ 234.076073 159.0
[M+K]+ 255.005408 148.5
[M+H-H2O]+ 199.039510 135.4
[M+HCOO]- 261.040451 162.8
[M+CH3COO]- 275.056101 183.7
[M+Na-2H]- 237.016916 149.1
[M]+ 216.04170142 143.6
[M]- 216.04279858 143.6
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