CID 14306929

93823-71-3

Structural Information

Molecular Formula

C₁₆H₂₃N₃O₂S

SMILES

CC1(C=C(C(N1)(C)C)C(=O)NCCNC(=O)C2=CC=CS2)C

InChI

InChI=1S/C16H23N3O2S/c1-15(2)10-11(16(3,4)19-15)13(20)17-7-8-18-14(21)12-6-5-9-22-12/h5-6,9-10,19H,7-8H2,1-4H3,(H,17,20)(H,18,21)

InChIKey

AQCPZYVMWPPUPO-UHFFFAOYSA-N

Compound name

2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 321.1511 Da
Monoisotopic Mass: 1.2
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]+	322.158376	173.5
[M+Na]+	344.140318	179.7
[M-H]-	320.143824	177.9
[M+NH4]+	339.184923	193.3
[M+K]+	360.114258	175.9
[M+H-H2O]+	304.148360	168.4
[M+HCOO]-	366.149301	190.3
[M+CH3COO]-	380.164951	206.5
[M+Na-2H]-	342.125766	172.9
[M]+	321.15055142	175.0
[M]-	321.15164858	175.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.