CID 688937

7-(diethylamino)coumarin-3-carbonitrile

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C#N

InChI

InChI=1S/C14H14N2O2/c1-3-16(4-2)12-6-5-10-7-11(9-15)14(17)18-13(10)8-12/h5-8H,3-4H2,1-2H3

InChIKey

LOUYEVRVQGFIFB-UHFFFAOYSA-N

Compound name

7-(diethylamino)-2-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 26
Patents: 242.10553 Da
Monoisotopic Mass: 2.7
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]+	243.112806	155.5
[M+Na]+	265.094748	166.7
[M-H]-	241.098254	161.2
[M+NH4]+	260.139353	171.7
[M+K]+	281.068688	163.5
[M+H-H2O]+	225.102790	142.0
[M+HCOO]-	287.103731	175.6
[M+CH3COO]-	301.119381	210.4
[M+Na-2H]-	263.080196	161.6
[M]+	242.10498142	154.6
[M]-	242.10607858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe