CID 462589

168910-48-3

Structural Information

Molecular Formula

C₁₄H₁₁ClN₄S

SMILES

C1=CC2=C(C(=C1)SC3=CC=C(C=C3)Cl)C(=NC(=N2)N)N

InChI

InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)

InChIKey

AVRPDIOCAAWICH-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfanylquinazoline-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 33
Patents: 302.0393 Da
Monoisotopic Mass: 3.5
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]+	303.04658	163.8
[M+Na]+	325.02852	175.1
[M-H]-	301.03202	168.5
[M+NH4]+	320.07312	178.2
[M+K]+	341.00246	166.8
[M+H-H2O]+	285.03656	156.2
[M+HCOO]-	347.03750	176.5
[M+CH3COO]-	361.05315	175.1
[M+Na-2H]-	323.01397	168.5
[M]+	302.03875	165.5
[M]-	302.03985	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe