CID 132274938

4-(bromomethyl)-7-(diethylamino)coumarin

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₂

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)CBr

InChI

InChI=1S/C14H16BrNO2/c1-3-16(4-2)11-5-6-12-10(9-15)7-14(17)18-13(12)8-11/h5-8H,3-4,9H2,1-2H3

InChIKey

JPBOBQNHSXLIBI-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-7-(diethylamino)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 309.03644 Da
Monoisotopic Mass: 3.3
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]+	310.043716	162.7
[M+Na]+	332.025658	174.2
[M-H]-	308.029164	171.7
[M+NH4]+	327.070263	181.7
[M+K]+	347.999598	164.5
[M+H-H2O]+	292.033700	161.3
[M+HCOO]-	354.034641	183.8
[M+CH3COO]-	368.050291	207.6
[M+Na-2H]-	330.011106	170.2
[M]+	309.03589142	185.7
[M]-	309.03698858	185.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe