CID 3043354

6-chloro-n4-(2-(diethylamino)ethyl)-n2-methyl-n2-(phenylmethyl)-2,4-pyrimidinediamine hbr

Structural Information

Molecular Formula

C₁₉H₂₈ClN₅S

SMILES

CCN(CC)CCNC1=C(C(=NC(=N1)N(C)CC2=CC=CC=C2)Cl)SC

InChI

InChI=1S/C19H28ClN5S/c1-5-25(6-2)13-12-21-18-16(26-4)17(20)22-19(23-18)24(3)14-15-10-8-7-9-11-15/h7-11H,5-6,12-14H2,1-4H3,(H,21,22,23)

InChIKey

ZWEZTCRORXPYTM-UHFFFAOYSA-N

Compound name

2-N-benzyl-6-chloro-4-N-[2-(diethylamino)ethyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 393.17538 Da
Monoisotopic Mass: 4.7
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]+	394.182656	194.0
[M+Na]+	416.164598	199.7
[M-H]-	392.168104	200.1
[M+NH4]+	411.209203	204.8
[M+K]+	432.138538	194.1
[M+H-H2O]+	376.172640	183.8
[M+HCOO]-	438.173581	208.2
[M+CH3COO]-	452.189231	234.1
[M+Na-2H]-	414.150046	194.6
[M]+	393.17483142	201.6
[M]-	393.17592858	201.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.