CID 11267278

827036-76-0

Structural Information

Molecular Formula

C₁₆H₂₅N₃O₂S

SMILES

CN(C)C1=CC=C(C=C1)C(=O)NCCCCCNC(=O)CS

InChI

InChI=1S/C16H25N3O2S/c1-19(2)14-8-6-13(7-9-14)16(21)18-11-5-3-4-10-17-15(20)12-22/h6-9,22H,3-5,10-12H2,1-2H3,(H,17,20)(H,18,21)

InChIKey

SGOHSANPZHQNKM-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 80
Patents: 323.16675 Da
Monoisotopic Mass: 2.0
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]+	324.17403	178.9
[M+Na]+	346.15597	181.6
[M-H]-	322.15947	182.7
[M+NH4]+	341.20057	193.1
[M+K]+	362.12991	178.9
[M+H-H2O]+	306.16401	170.2
[M+HCOO]-	368.16495	197.8
[M+CH3COO]-	382.18060	218.2
[M+Na-2H]-	344.14142	178.1
[M]+	323.16620	182.7
[M]-	323.16730	182.7

Literature stripe

literature stripe

Patent stripe

patents stripe