CID 2090994

59455-95-7

Structural Information

Molecular Formula

C₁₂H₇ClN₂S

SMILES

C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)Cl

InChI

InChI=1S/C12H7ClN2S/c13-11-8-4-1-2-5-9(8)14-12(15-11)10-6-3-7-16-10/h1-7H

InChIKey

XBTCAVUUTNKLJG-UHFFFAOYSA-N

Compound name

4-chloro-2-thiophen-2-ylquinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 15
Patents: 246.00185 Da
Monoisotopic Mass: 4.2
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]+	247.00913	148.7
[M+Na]+	268.99107	162.2
[M-H]-	244.99457	155.0
[M+NH4]+	264.03567	168.2
[M+K]+	284.96501	155.6
[M+H-H2O]+	228.99911	142.0
[M+HCOO]-	291.00005	163.7
[M+CH3COO]-	305.01570	162.7
[M+Na-2H]-	266.97652	153.9
[M]+	246.00130	154.4
[M]-	246.00240	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe