CID 5196842

3-cyano-6-ethylchromone

Structural Information

Molecular Formula
C12H9NO2
SMILES
CCC1=CC2=C(C=C1)OC=C(C2=O)C#N
InChI
InChI=1S/C12H9NO2/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h3-5,7H,2H2,1H3
InChIKey
GRYXAOXVOYEENX-UHFFFAOYSA-N
Compound name
6-ethyl-4-oxochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

199.06332 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.070596 141.6
[M+Na]+ 222.052538 154.6
[M-H]- 198.056044 146.7
[M+NH4]+ 217.097143 159.3
[M+K]+ 238.026478 150.4
[M+H-H2O]+ 182.060580 129.3
[M+HCOO]- 244.061521 161.2
[M+CH3COO]- 258.077171 197.5
[M+Na-2H]- 220.037986 149.4
[M]+ 199.06277142 139.8
[M]- 199.06386858 139.8
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