CID 3855866

538337-32-5

Structural Information

Molecular Formula

C₂₁H₂₁ClN₄OS

SMILES

CC1=C(C=CC=C1Cl)NCC2=NN=C(N2CC=C)SCC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H21ClN4OS/c1-3-12-26-20(13-23-18-11-7-10-17(22)15(18)2)24-25-21(26)28-14-19(27)16-8-5-4-6-9-16/h3-11,23H,1,12-14H2,2H3

InChIKey

LUBLJCUSXPRDPX-UHFFFAOYSA-N

Compound name

2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 412.11246 Da
Monoisotopic Mass: 4.9
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]+	413.119736	198.0
[M+Na]+	435.101678	206.8
[M-H]-	411.105184	204.2
[M+NH4]+	430.146283	207.6
[M+K]+	451.075618	197.9
[M+H-H2O]+	395.109720	188.0
[M+HCOO]-	457.110661	209.2
[M+CH3COO]-	471.126311	206.8
[M+Na-2H]-	433.087126	195.5
[M]+	412.11191142	203.8
[M]-	412.11300858	203.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.