CID 791458

Dtxsid50226091

Structural Information

Molecular Formula

C₁₄H₁₆N₂OS

SMILES

C1CCC(CC1)N2C(=O)C3=CC=CC=C3NC2=S

InChI

InChI=1S/C14H16N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18)

InChIKey

MCTGJKRPXXKWGV-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 260.09833 Da
Monoisotopic Mass: 3.0
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]+	261.10561	156.3
[M+Na]+	283.08755	164.5
[M-H]-	259.09105	159.5
[M+NH4]+	278.13215	171.3
[M+K]+	299.06149	157.8
[M+H-H2O]+	243.09559	148.3
[M+HCOO]-	305.09653	167.6
[M+CH3COO]-	319.11218	166.8
[M+Na-2H]-	281.07300	159.2
[M]+	260.09778	152.6
[M]-	260.09888	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe