CID 1298852

477318-70-0

Structural Information

Molecular Formula

C₂₂H₁₈BrN₅OS

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)Br)C4=CC=NC=C4

InChI

InChI=1S/C22H18BrN5OS/c1-15-5-7-19(8-6-15)28-21(16-9-11-24-12-10-16)26-27-22(28)30-14-20(29)25-18-4-2-3-17(23)13-18/h2-13H,14H2,1H3,(H,25,29)

InChIKey

MDTQMOZALMMYDC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 479.04153 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]+	480.048806	193.2
[M+Na]+	502.030748	204.7
[M-H]-	478.034254	204.0
[M+NH4]+	497.075353	202.0
[M+K]+	518.004688	190.0
[M+H-H2O]+	462.038790	189.7
[M+HCOO]-	524.039731	207.0
[M+CH3COO]-	538.055381	204.0
[M+Na-2H]-	500.016196	195.6
[M]+	479.04098142	214.2
[M]-	479.04207858	214.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.