CID 3035357

32444-84-1

Structural Information

Molecular Formula

C₁₄H₁₈N₄OS

SMILES

CCCCCC1=NNC(=S)N1NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H18N4OS/c1-2-3-5-10-12-15-16-14(20)18(12)17-13(19)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,16,20)(H,17,19)

InChIKey

JQLZOHRJJZBEPN-UHFFFAOYSA-N

Compound name

N-(3-pentyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.12012 Da
Monoisotopic Mass: 3.1
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]+	291.127396	166.8
[M+Na]+	313.109338	174.9
[M-H]-	289.112844	168.7
[M+NH4]+	308.153943	180.0
[M+K]+	329.083278	168.6
[M+H-H2O]+	273.117380	158.2
[M+HCOO]-	335.118321	182.2
[M+CH3COO]-	349.133971	199.0
[M+Na-2H]-	311.094786	166.8
[M]+	290.11957142	168.1
[M]-	290.12066858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe