CID 59199230

953039-10-6

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

C1=CC2=CN=C(N=C2C(=C1)O)Cl

InChI

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

InChIKey

NFLGXMBUPVURGA-UHFFFAOYSA-N

Compound name

2-chloroquinazolin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 180.00903 Da
Monoisotopic Mass: 2.1
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]+	181.016306	131.6
[M+Na]+	202.998248	143.1
[M-H]-	179.001754	132.6
[M+NH4]+	198.042853	150.5
[M+K]+	218.972188	138.2
[M+H-H2O]+	163.006290	125.4
[M+HCOO]-	225.007231	147.8
[M+CH3COO]-	239.022881	145.2
[M+Na-2H]-	200.983696	141.4
[M]+	180.00848142	133.2
[M]-	180.00957858	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe