CID 406344

Schembl12051292

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₃S

SMILES

C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)C2=CC=NC=C2

InChI

InChI=1S/C16H15N3O3S/c17-14(20)7-10-19-15(21)12-3-1-2-4-13(12)23-16(22)11-5-8-18-9-6-11/h1-6,8-9H,7,10H2,(H2,17,20)(H,19,21)

InChIKey

XZCMOCXIHBREJP-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] pyridine-4-carbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 329.0834 Da
Monoisotopic Mass: 0.9
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]+	330.09068	175.3
[M+Na]+	352.07262	180.0
[M-H]-	328.07612	179.7
[M+NH4]+	347.11722	186.7
[M+K]+	368.04656	175.4
[M+H-H2O]+	312.08066	166.2
[M+HCOO]-	374.08160	192.0
[M+CH3COO]-	388.09725	210.0
[M+Na-2H]-	350.05807	175.9
[M]+	329.08285	175.8
[M]-	329.08395	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe