CID 67516108

Fema no. 4809

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₂S

SMILES

CC1=CC=C(C=C1)OCC(=O)N(CC2=CC=CS2)C3=CC=NN3

InChI

InChI=1S/C17H17N3O2S/c1-13-4-6-14(7-5-13)22-12-17(21)20(16-8-9-18-19-16)11-15-3-2-10-23-15/h2-10H,11-12H2,1H3,(H,18,19)

InChIKey

QGDQESUNCJQMSA-UHFFFAOYSA-N

Compound name

2-(4-methylphenoxy)-N-(1H-pyrazol-5-yl)-N-(thiophen-2-ylmethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 385
Patents: 327.10416 Da
Monoisotopic Mass: 3.2
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]+	328.111436	175.4
[M+Na]+	350.093378	183.2
[M-H]-	326.096884	184.0
[M+NH4]+	345.137983	190.4
[M+K]+	366.067318	179.2
[M+H-H2O]+	310.101420	166.8
[M+HCOO]-	372.102361	195.5
[M+CH3COO]-	386.118011	186.9
[M+Na-2H]-	348.078826	174.9
[M]+	327.10361142	180.3
[M]-	327.10470858	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe