CID 3013513

Nsc726074

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₃S

SMILES

C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=CN=CC=C2

InChI

InChI=1S/C16H15N3O3S/c1-10(14(17)20)19-15(21)12-6-2-3-7-13(12)23-16(22)11-5-4-8-18-9-11/h2-10H,1H3,(H2,17,20)(H,19,21)/t10-/m0/s1

InChIKey

CQUXUEQZDIMMIG-JTQLQIEISA-N

Compound name

S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] pyridine-3-carbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 329.0834 Da
Monoisotopic Mass: 1.4
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]+	330.090676	175.5
[M+Na]+	352.072618	179.8
[M-H]-	328.076124	179.9
[M+NH4]+	347.117223	186.7
[M+K]+	368.046558	175.9
[M+H-H2O]+	312.080660	166.5
[M+HCOO]-	374.081601	191.1
[M+CH3COO]-	388.097251	210.9
[M+Na-2H]-	350.058066	175.0
[M]+	329.08285142	175.4
[M]-	329.08394858	175.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.