CID 2797912

Maybridge3_000127

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₂S

SMILES

C1CN=C(N1)SCCNC(=O)C2=C(N=CC=C2)OC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O2S/c22-15(18-11-12-24-17-20-9-10-21-17)14-7-4-8-19-16(14)23-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,18,22)(H,20,21)

InChIKey

IRIWBMACVISDNT-UHFFFAOYSA-N

Compound name

N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]-2-phenoxypyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 342.11505 Da
Monoisotopic Mass: 1.9
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]+	343.122326	176.8
[M+Na]+	365.104268	182.6
[M-H]-	341.107774	181.1
[M+NH4]+	360.148873	187.0
[M+K]+	381.078208	176.5
[M+H-H2O]+	325.112310	166.9
[M+HCOO]-	387.113251	191.5
[M+CH3COO]-	401.128901	185.7
[M+Na-2H]-	363.089716	178.2
[M]+	342.11450142	176.9
[M]-	342.11559858	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe