CID 510432

Chembl422566

Structural Information

Molecular Formula

C₁₅H₁₅N₅O

SMILES

CC1=CC=CC=C1CN2C=C(C3=C(N=CN=C32)N)C(=O)N

InChI

InChI=1S/C15H15N5O/c1-9-4-2-3-5-10(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

LJPLRCZICIMVPN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 281.12766 Da
Monoisotopic Mass: 1.1
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]+	282.13494	165.0
[M+Na]+	304.11688	175.4
[M-H]-	280.12038	169.4
[M+NH4]+	299.16148	179.0
[M+K]+	320.09082	169.7
[M+H-H2O]+	264.12492	155.7
[M+HCOO]-	326.12586	187.3
[M+CH3COO]-	340.14151	176.6
[M+Na-2H]-	302.10233	169.1
[M]+	281.12711	165.5
[M]-	281.12821	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe