CID 100789

Coumarin 339

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=CC(=O)OC2=C1C=C3CCCNC3=C2
InChI
InChI=1S/C13H13NO2/c1-8-5-13(15)16-12-7-11-9(6-10(8)12)3-2-4-14-11/h5-7,14H,2-4H2,1H3
InChIKey
PZTQNUMZYIQRGY-UHFFFAOYSA-N
Compound name
4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

108
Patents

215.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 145.3
[M+Na]+ 238.08386 160.6
[M+NH4]+ 233.12846 154.8
[M+K]+ 254.05780 153.1
[M-H]- 214.08736 149.6
[M+Na-2H]- 236.06931 151.0
[M]+ 215.09409 148.8
[M]- 215.09519 148.8
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