CID 3006450

Chembl172389

Structural Information

Molecular Formula

C₁₅H₁₅N₅S

SMILES

CC1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=S)N

InChI

InChI=1S/C15H15N5S/c1-9-2-4-10(5-3-9)6-20-7-11(14(17)21)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,21)(H2,16,18,19)

InChIKey

KRVQDHJDDLTDEB-UHFFFAOYSA-N

Compound name

4-amino-7-[(4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 297.10483 Da
Monoisotopic Mass: 1.7
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]+	298.11211	167.6
[M+Na]+	320.09405	178.9
[M-H]-	296.09755	172.0
[M+NH4]+	315.13865	182.0
[M+K]+	336.06799	171.7
[M+H-H2O]+	280.10209	159.4
[M+HCOO]-	342.10303	184.8
[M+CH3COO]-	356.11868	178.9
[M+Na-2H]-	318.07950	169.2
[M]+	297.10428	169.3
[M]-	297.10538	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe