CID 3006449

Chembl172213

Structural Information

Molecular Formula

C₁₄H₁₃N₅S

SMILES

C1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=S)N

InChI

InChI=1S/C14H13N5S/c15-12-11-10(13(16)20)7-19(14(11)18-8-17-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,16,20)(H2,15,17,18)

InChIKey

AAIPSAOQUHRZPH-UHFFFAOYSA-N

Compound name

4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 283.08917 Da
Monoisotopic Mass: 1.3
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]+	284.09645	162.2
[M+Na]+	306.07839	173.1
[M-H]-	282.08189	166.4
[M+NH4]+	301.12299	176.9
[M+K]+	322.05233	166.1
[M+H-H2O]+	266.08643	153.9
[M+HCOO]-	328.08737	179.8
[M+CH3COO]-	342.10302	173.7
[M+Na-2H]-	304.06384	165.1
[M]+	283.08862	163.1
[M]-	283.08972	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe