CID 214630

4h-1-benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-

Structural Information

Molecular Formula
C12H9NO2
SMILES
CC1=CC(=C2C(=C1)OC(=CC2=O)C#N)C
InChI
InChI=1S/C12H9NO2/c1-7-3-8(2)12-10(14)5-9(6-13)15-11(12)4-7/h3-5H,1-2H3
InChIKey
ANHIBHUMQOZDDS-UHFFFAOYSA-N
Compound name
5,7-dimethyl-4-oxochromene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.06332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07060 141.3
[M+Na]+ 222.05254 155.1
[M-H]- 198.05604 146.8
[M+NH4]+ 217.09714 159.3
[M+K]+ 238.02648 151.1
[M+H-H2O]+ 182.06058 129.2
[M+HCOO]- 244.06152 160.9
[M+CH3COO]- 258.07717 198.6
[M+Na-2H]- 220.03799 148.5
[M]+ 199.06277 139.9
[M]- 199.06387 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