CID 3842054

618441-41-1

Structural Information

Molecular Formula

C₂₄H₂₂N₄OS

SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)C3=CC=CC=C3)CNC4=CC=CC=C4

InChI

InChI=1S/C24H22N4OS/c1-18-9-8-14-21(15-18)28-23(16-25-20-12-6-3-7-13-20)26-27-24(28)30-17-22(29)19-10-4-2-5-11-19/h2-15,25H,16-17H2,1H3

InChIKey

WKCTVRAUDDUOJU-UHFFFAOYSA-N

Compound name

2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 414.15143 Da
Monoisotopic Mass: 5.2
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]+	415.158706	198.8
[M+Na]+	437.140648	206.0
[M-H]-	413.144154	207.8
[M+NH4]+	432.185253	206.5
[M+K]+	453.114588	197.7
[M+H-H2O]+	397.148690	187.3
[M+HCOO]-	459.149631	214.8
[M+CH3COO]-	473.165281	207.3
[M+Na-2H]-	435.126096	198.7
[M]+	414.15088142	201.1
[M]-	414.15197858	201.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.