CID 3039557

Tr 2815

Structural Information

Molecular Formula
C20H15NO7
SMILES
C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)C#N)O)C(=O)C=C(O2)C(=O)O
InChI
InChI=1S/C20H15NO7/c21-9-12-4-6-14(7-5-12)26-10-13(22)11-27-16-2-1-3-17-19(16)15(23)8-18(28-17)20(24)25/h1-8,13,22H,10-11H2,(H,24,25)
InChIKey
VHFRSNFNKYOQIH-UHFFFAOYSA-N
Compound name
5-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

381.08484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09212 189.9
[M+Na]+ 404.07406 199.4
[M-H]- 380.07756 194.0
[M+NH4]+ 399.11866 198.1
[M+K]+ 420.04800 195.2
[M+H-H2O]+ 364.08210 174.9
[M+HCOO]- 426.08304 204.2
[M+CH3COO]- 440.09869 223.3
[M+Na-2H]- 402.05951 191.9
[M]+ 381.08429 189.4
[M]- 381.08539 189.4
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

patents stripe