CID 2796454

Ccg-44702

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂S

SMILES

C1CC(C(=O)NC1)C(=O)NNC(=S)NCC2=CC=CC=C2

InChI

InChI=1S/C14H18N4O2S/c19-12-11(7-4-8-15-12)13(20)17-18-14(21)16-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)(H,17,20)(H2,16,18,21)

InChIKey

QZMHAFLJEGCPHV-UHFFFAOYSA-N

Compound name

1-benzyl-3-[(2-oxopiperidine-3-carbonyl)amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 306.11505 Da
Monoisotopic Mass: 1.5
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]+	307.122326	168.2
[M+Na]+	329.104268	170.1
[M-H]-	305.107774	170.7
[M+NH4]+	324.148873	179.8
[M+K]+	345.078208	165.0
[M+H-H2O]+	289.112310	159.6
[M+HCOO]-	351.113251	182.2
[M+CH3COO]-	365.128901	204.3
[M+Na-2H]-	327.089716	169.4
[M]+	306.11450142	161.4
[M]-	306.11559858	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.