CID 457382

Chembl320811

Structural Information

Molecular Formula

C₁₄H₁₄N₄S

SMILES

CC1=C(SC2=NC(=NC(=C12)N)N)CC3=CC=CC=C3

InChI

InChI=1S/C14H14N4S/c1-8-10(7-9-5-3-2-4-6-9)19-13-11(8)12(15)17-14(16)18-13/h2-6H,7H2,1H3,(H4,15,16,17,18)

InChIKey

VQQXEPFQMVLAHH-UHFFFAOYSA-N

Compound name

6-benzyl-5-methylthieno[2,3-d]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 270.0939 Da
Monoisotopic Mass: 3.2
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]+	271.101176	158.7
[M+Na]+	293.083118	170.5
[M-H]-	269.086624	164.4
[M+NH4]+	288.127723	175.7
[M+K]+	309.057058	163.8
[M+H-H2O]+	253.091160	151.1
[M+HCOO]-	315.092101	178.4
[M+CH3COO]-	329.107751	171.3
[M+Na-2H]-	291.068566	161.8
[M]+	270.09335142	160.8
[M]-	270.09444858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe