CID 96929

Coumarin 2

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCNC1=CC2=C(C=C1C)C(=CC(=O)O2)C
InChI
InChI=1S/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3
InChIKey
QZXAEJGHNXJTSE-UHFFFAOYSA-N
Compound name
7-(ethylamino)-4,6-dimethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1991
Patents

217.11028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 146.2
[M+Na]+ 240.09950 156.6
[M-H]- 216.10300 152.4
[M+NH4]+ 235.14410 165.2
[M+K]+ 256.07344 154.4
[M+H-H2O]+ 200.10754 140.0
[M+HCOO]- 262.10848 170.0
[M+CH3COO]- 276.12413 193.7
[M+Na-2H]- 238.08495 153.9
[M]+ 217.10973 150.0
[M]- 217.11083 150.0
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