CID 154700566

6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one

Structural Information

Molecular Formula

C₁₅H₁₆ClN₃OS

SMILES

CC(C)C1NC(=CS1)CN2C=NC3=C(C2=O)C=C(C=C3)Cl

InChI

InChI=1S/C15H16ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9,14,18H,6H2,1-2H3

InChIKey

ZXMPGCMASPZREE-UHFFFAOYSA-N

Compound name

6-chloro-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.07025 Da
Monoisotopic Mass: 3.4
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]+	322.077526	171.4
[M+Na]+	344.059468	182.3
[M-H]-	320.062974	174.5
[M+NH4]+	339.104073	185.9
[M+K]+	360.033408	175.0
[M+H-H2O]+	304.067510	164.2
[M+HCOO]-	366.068451	179.0
[M+CH3COO]-	380.084101	182.0
[M+Na-2H]-	342.044916	170.5
[M]+	321.06970142	174.9
[M]-	321.07079858	174.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.