CID 1390027

477329-74-1

Structural Information

Molecular Formula

C₂₂H₁₇BrFN₅OS

SMILES

CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)F

InChI

InChI=1S/C22H17BrFN5OS/c1-14-2-5-17(12-19(14)24)26-20(30)13-31-22-28-27-21(15-8-10-25-11-9-15)29(22)18-6-3-16(23)4-7-18/h2-12H,13H2,1H3,(H,26,30)

InChIKey

KXFHKIMLPLHLJB-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 497.03214 Da
Monoisotopic Mass: 4.6
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]+	498.039416	197.5
[M+Na]+	520.021358	209.8
[M-H]-	496.024864	207.3
[M+NH4]+	515.065963	205.8
[M+K]+	535.995298	194.5
[M+H-H2O]+	480.029400	193.2
[M+HCOO]-	542.030341	210.3
[M+CH3COO]-	556.045991	208.0
[M+Na-2H]-	518.006806	198.6
[M]+	497.03159142	218.1
[M]-	497.03268858	218.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.