CID 680914

18741-24-7

Structural Information

Molecular Formula

C₁₄H₁₀N₂OS

SMILES

C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3NC2=S

InChI

InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)

InChIKey

CRGOYNYLYMPGKH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 79
Patents: 254.05139 Da
Monoisotopic Mass: 2.8
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]+	255.05867	153.1
[M+Na]+	277.04061	164.6
[M-H]-	253.04411	157.6
[M+NH4]+	272.08521	168.6
[M+K]+	293.01455	157.1
[M+H-H2O]+	237.04865	145.3
[M+HCOO]-	299.04959	168.8
[M+CH3COO]-	313.06524	165.3
[M+Na-2H]-	275.02606	159.0
[M]+	254.05084	153.6
[M]-	254.05194	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe