CID 52766

73932-15-7

Structural Information

Molecular Formula

C₁₅H₁₈N₂OS

SMILES

CCCCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2

InChI

InChI=1S/C15H18N2OS/c1-2-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16-12-17/h4-9,12H,2-3,10-11H2,1H3

InChIKey

GSPCMLVRSLMQTH-UHFFFAOYSA-N

Compound name

1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.11398 Da
Monoisotopic Mass: 3.3
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]+	275.121256	163.8
[M+Na]+	297.103198	171.5
[M-H]-	273.106704	167.9
[M+NH4]+	292.147803	179.7
[M+K]+	313.077138	167.0
[M+H-H2O]+	257.111240	155.5
[M+HCOO]-	319.112181	180.5
[M+CH3COO]-	333.127831	197.1
[M+Na-2H]-	295.088646	163.6
[M]+	274.11343142	167.9
[M]-	274.11452858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe