CID 510421

Chembl169096

Structural Information

Molecular Formula

C₁₅H₁₃N₅

SMILES

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

InChI

InChI=1S/C15H13N5/c1-10-3-2-4-11(5-10)7-20-8-12(6-16)13-14(17)18-9-19-15(13)20/h2-5,8-9H,7H2,1H3,(H2,17,18,19)

InChIKey

FYUGCFBBDVKUCV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 263.1171 Da
Monoisotopic Mass: 1.9
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]+	264.12438	162.8
[M+Na]+	286.10632	175.3
[M-H]-	262.10982	164.7
[M+NH4]+	281.15092	175.9
[M+K]+	302.08026	167.7
[M+H-H2O]+	246.11436	146.4
[M+HCOO]-	308.11530	180.9
[M+CH3COO]-	322.13095	172.9
[M+Na-2H]-	284.09177	167.0
[M]+	263.11655	158.6
[M]-	263.11765	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe