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: 1827
Patents: 217.11028 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.117556	146.2
[M+Na]+	240.099498	156.6
[M-H]-	216.103004	152.4
[M+NH4]+	235.144103	165.2
[M+K]+	256.073438	154.4
[M+H-H2O]+	200.107540	140.0
[M+HCOO]-	262.108481	170.0
[M+CH3COO]-	276.124131	193.7
[M+Na-2H]-	238.084946	153.9
[M]+	217.10973142	150.0
[M]-	217.11082858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe