CID 1264896

586992-64-5

Structural Information

Molecular Formula

C₁₇H₁₇N₅O₃S

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=CC=CO3

InChI

InChI=1S/C17H17N5O3S/c1-2-22-16(13-4-3-9-25-13)20-21-17(22)26-10-14(23)19-12-7-5-11(6-8-12)15(18)24/h3-9H,2,10H2,1H3,(H2,18,24)(H,19,23)

InChIKey

LTUYKMWRPFSPTM-UHFFFAOYSA-N

Compound name

4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.10522 Da
Monoisotopic Mass: 1.1
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]+	372.112496	185.6
[M+Na]+	394.094438	194.3
[M-H]-	370.097944	193.8
[M+NH4]+	389.139043	195.9
[M+K]+	410.068378	190.5
[M+H-H2O]+	354.102480	176.7
[M+HCOO]-	416.103421	204.3
[M+CH3COO]-	430.119071	217.1
[M+Na-2H]-	392.079886	184.2
[M]+	371.10467142	191.2
[M]-	371.10576858	191.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.