CID 135429916

60233-66-1

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

C1=CC2=C(C(=C1)Cl)C(=O)NC=N2

InChI

InChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)

InChIKey

ZDPCOXNOQQRKCN-UHFFFAOYSA-N

Compound name

5-chloro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 180.00903 Da
Monoisotopic Mass: 1.3
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]+	181.01631	131.5
[M+Na]+	202.99825	147.9
[M+NH4]+	198.04285	140.7
[M+K]+	218.97219	140.2
[M-H]-	179.00175	133.3
[M+Na-2H]-	200.98370	139.7
[M]+	180.00848	134.7
[M]-	180.00958	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe