CID 3072949

Benzamide, 3-nitro-n-(((2-(1-(phenylmethyl)-4-piperidinyl)ethyl)amino)thioxomethyl)-, monohydrochloride

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCNC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C22H26N4O3S/c27-21(19-7-4-8-20(15-19)26(28)29)24-22(30)23-12-9-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,23,24,27,30)

InChIKey

VKKXYSVCNJZTJH-UHFFFAOYSA-N

Compound name

N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 21
Patents: 426.17258 Da
Monoisotopic Mass: 4.4
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]+	427.17986	197.3
[M+Na]+	449.16180	196.4
[M-H]-	425.16530	203.3
[M+NH4]+	444.20640	203.4
[M+K]+	465.13574	186.4
[M+H-H2O]+	409.16984	190.9
[M+HCOO]-	471.17078	211.0
[M+CH3COO]-	485.18643	222.5
[M+Na-2H]-	447.14725	198.7
[M]+	426.17203	191.0
[M]-	426.17313	191.0

Literature stripe

Patent stripe