CID 215475

35728-01-9

Structural Information

Molecular Formula

C₁₅H₅Cl₂FN₄

SMILES

C1=CC(=CC(=C1)F)NC2=C(C(=C(C(=C2C#N)Cl)C#N)Cl)C#N

InChI

InChI=1S/C15H5Cl2FN4/c16-13-10(5-19)14(17)12(7-21)15(11(13)6-20)22-9-3-1-2-8(18)4-9/h1-4,22H

InChIKey

ASURHLVWMBKSSP-UHFFFAOYSA-N

Compound name

2,4-dichloro-6-(3-fluoroanilino)benzene-1,3,5-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 329.98752 Da
Monoisotopic Mass: 4.5
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]+	330.99480	175.1
[M+Na]+	352.97674	185.0
[M-H]-	328.98024	178.8
[M+NH4]+	348.02134	181.4
[M+K]+	368.95068	178.9
[M+H-H2O]+	312.98478	162.9
[M+HCOO]-	374.98572	177.6
[M+CH3COO]-	389.00137	178.1
[M+Na-2H]-	350.96219	172.9
[M]+	329.98697	168.4
[M]-	329.98807	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe