CID 164045

3-cyano-7-ethoxycoumarin

Structural Information

Molecular Formula
C12H9NO3
SMILES
CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
InChI
InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3
InChIKey
YAFGHMIAFYQSCF-UHFFFAOYSA-N
Compound name
7-ethoxy-2-oxochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

786
Patents

215.05824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.065516 143.9
[M+Na]+ 238.047458 156.8
[M-H]- 214.050964 149.0
[M+NH4]+ 233.092063 161.0
[M+K]+ 254.021398 153.2
[M+H-H2O]+ 198.055500 131.4
[M+HCOO]- 260.056441 163.8
[M+CH3COO]- 274.072091 199.4
[M+Na-2H]- 236.032906 151.8
[M]+ 215.05769142 143.4
[M]- 215.05878858 143.4
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