CID 24212564

853312-67-1

Structural Information

Molecular Formula

C₁₉H₁₄BrN₃O

SMILES

CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(O2)C3=CC=CC=C3Br)C#N

InChI

InChI=1S/C19H14BrN3O/c1-11-14(9-21)19(15(10-22)12(2)23-11)18-8-7-17(24-18)13-5-3-4-6-16(13)20/h3-8,19,23H,1-2H3

InChIKey

XCELBJAVKUDTJC-UHFFFAOYSA-N

Compound name

4-[5-(2-bromophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.032 Da
Monoisotopic Mass: 3.7
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]+	380.039276	181.8
[M+Na]+	402.021218	195.3
[M-H]-	378.024724	185.8
[M+NH4]+	397.065823	191.0
[M+K]+	417.995158	182.2
[M+H-H2O]+	362.029260	169.1
[M+HCOO]-	424.030201	193.5
[M+CH3COO]-	438.045851	188.7
[M+Na-2H]-	400.006666	180.6
[M]+	379.03145142	185.6
[M]-	379.03254858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.