CID 3043441

Pyrimidine, 4-chloro-2-(n-methylanilino)-6-(4-methylpiperazino)-5-methylthio-, hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₂ClN₅S

SMILES

CN1CCN(CC1)C2=C(C(=NC(=N2)N(C)C3=CC=CC=C3)Cl)SC

InChI

InChI=1S/C17H22ClN5S/c1-21-9-11-23(12-10-21)16-14(24-3)15(18)19-17(20-16)22(2)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3

InChIKey

IVIPWFNFYNBMCK-UHFFFAOYSA-N

Compound name

4-chloro-N-methyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-phenylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 363.12845 Da
Monoisotopic Mass: 4.0
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]+	364.135726	183.8
[M+Na]+	386.117668	191.4
[M-H]-	362.121174	188.8
[M+NH4]+	381.162273	192.6
[M+K]+	402.091608	184.6
[M+H-H2O]+	346.125710	172.6
[M+HCOO]-	408.126651	190.6
[M+CH3COO]-	422.142301	192.3
[M+Na-2H]-	384.103116	183.6
[M]+	363.12790142	185.2
[M]-	363.12899858	185.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.