CID 493729

Chembl171678

Structural Information

Molecular Formula

C₁₄H₁₃N₅O

SMILES

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

InChI

InChI=1S/C14H13N5O/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

PHLYWIJCJPESHR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 267.112 Da
Monoisotopic Mass: 0.7
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]+	268.11928	159.4
[M+Na]+	290.10122	169.3
[M-H]-	266.10472	163.5
[M+NH4]+	285.14582	173.7
[M+K]+	306.07516	163.8
[M+H-H2O]+	250.10926	150.0
[M+HCOO]-	312.11020	182.1
[M+CH3COO]-	326.12585	171.1
[M+Na-2H]-	288.08667	164.8
[M]+	267.11145	159.1
[M]-	267.11255	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe