CID 479079

Chembl48963

Structural Information

Molecular Formula

C₁₇H₁₉N₅O₂

SMILES

COC1=CC(=CC(=C1N2C=CC=C2)OC)CC3=CN=C(N=C3N)N

InChI

InChI=1S/C17H19N5O2/c1-23-13-8-11(7-12-10-20-17(19)21-16(12)18)9-14(24-2)15(13)22-5-3-4-6-22/h3-6,8-10H,7H2,1-2H3,(H4,18,19,20,21)

InChIKey

UKZISKAMNXJJKQ-UHFFFAOYSA-N

Compound name

5-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 325.15387 Da
Monoisotopic Mass: 1.8
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]+	326.16115	176.7
[M+Na]+	348.14309	185.7
[M-H]-	324.14659	183.0
[M+NH4]+	343.18769	187.7
[M+K]+	364.11703	180.4
[M+H-H2O]+	308.15113	166.0
[M+HCOO]-	370.15207	199.4
[M+CH3COO]-	384.16772	213.8
[M+Na-2H]-	346.12854	178.5
[M]+	325.15332	178.0
[M]-	325.15442	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe