CID 3033918

75129-80-5

Structural Information

Molecular Formula

C₁₄H₁₄Br₂N₂OS

SMILES

C1CCC(CC1)N2C(=O)C3=C(C(=CC(=C3)Br)Br)NC2=S

InChI

InChI=1S/C14H14Br2N2OS/c15-8-6-10-12(11(16)7-8)17-14(20)18(13(10)19)9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,17,20)

InChIKey

GOLMCKZIWOZCKX-UHFFFAOYSA-N

Compound name

6,8-dibromo-3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 415.91937 Da
Monoisotopic Mass: 4.4
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]+	416.926646	149.2
[M+Na]+	438.908588	160.4
[M-H]-	414.912094	156.0
[M+NH4]+	433.953193	163.9
[M+K]+	454.882528	143.4
[M+H-H2O]+	398.916630	157.9
[M+HCOO]-	460.917571	156.1
[M+CH3COO]-	474.933221	161.6
[M+Na-2H]-	436.894036	154.1
[M]+	415.91882142	181.5
[M]-	415.91991858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.