CID 2815772

Maybridge4_001985

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂S

SMILES

C1C(ON=C1C2=CC=CC=C2)CNC(=S)NCC3=CC=CO3

InChI

InChI=1S/C16H17N3O2S/c22-16(17-10-13-7-4-8-20-13)18-11-14-9-15(19-21-14)12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H2,17,18,22)

InChIKey

JENHCPKNUZHMMR-UHFFFAOYSA-N

Compound name

1-(furan-2-ylmethyl)-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 315.10416 Da
Monoisotopic Mass: 2.2
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]+	316.111436	172.9
[M+Na]+	338.093378	179.1
[M-H]-	314.096884	183.1
[M+NH4]+	333.137983	186.8
[M+K]+	354.067318	176.9
[M+H-H2O]+	298.101420	165.5
[M+HCOO]-	360.102361	192.1
[M+CH3COO]-	374.118011	184.2
[M+Na-2H]-	336.078826	174.0
[M]+	315.10361142	175.0
[M]-	315.10470858	175.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.