CID 6320078

N-[2-cyano-4-[[(1s)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenyl]-2-fluoro-benzamide

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)F)NC(=O)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C#N

InChI

InChI=1S/C23H18F2N4O2/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)/t14-/m0/s1

InChIKey

NLTZVZNVDCUUFP-AWEZNQCLSA-N

Compound name

N-[2-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenyl]-2-fluorobenzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 420.13977 Da
Monoisotopic Mass: 4.1
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]+	421.14705	207.6
[M+Na]+	443.12899	214.3
[M-H]-	419.13249	211.9
[M+NH4]+	438.17359	214.6
[M+K]+	459.10293	207.3
[M+H-H2O]+	403.13703	189.4
[M+HCOO]-	465.13797	224.5
[M+CH3COO]-	479.15362	241.2
[M+Na-2H]-	441.11444	205.6
[M]+	420.13922	198.3
[M]-	420.14032	198.3

Literature stripe

Patent stripe