CID 1268077

3-cyano-6,8-dimethylchromone

Structural Information

Molecular Formula
C12H9NO2
SMILES
CC1=CC(=C2C(=C1)C(=O)C(=CO2)C#N)C
InChI
InChI=1S/C12H9NO2/c1-7-3-8(2)12-10(4-7)11(14)9(5-13)6-15-12/h3-4,6H,1-2H3
InChIKey
CHVJARAANPAZMS-UHFFFAOYSA-N
Compound name
6,8-dimethyl-4-oxochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

199.06332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.070596 141.3
[M+Na]+ 222.052538 155.1
[M-H]- 198.056044 146.8
[M+NH4]+ 217.097143 159.3
[M+K]+ 238.026478 151.1
[M+H-H2O]+ 182.060580 129.2
[M+HCOO]- 244.061521 160.9
[M+CH3COO]- 258.077171 198.6
[M+Na-2H]- 220.037986 148.5
[M]+ 199.06277142 139.9
[M]- 199.06386858 139.9
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