CID 135444382

Madrasin

Structural Information

Molecular Formula

C₁₆H₁₇N₅O₂

SMILES

CC1=C(N=C(NC1=O)NC2=NC(=C3C=CC(=CC3=N2)OC)C)C

InChI

InChI=1S/C16H17N5O2/c1-8-9(2)17-16(20-14(8)22)21-15-18-10(3)12-6-5-11(23-4)7-13(12)19-15/h5-7H,1-4H3,(H2,17,18,19,20,21,22)

InChIKey

QQJIYKXTEMDJFM-UHFFFAOYSA-N

Compound name

2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-4,5-dimethyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 51
Patents: 311.1382 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]+	312.14548	177.3
[M+Na]+	334.12742	188.7
[M-H]-	310.13092	179.5
[M+NH4]+	329.17202	187.2
[M+K]+	350.10136	182.1
[M+H-H2O]+	294.13546	166.8
[M+HCOO]-	356.13640	195.1
[M+CH3COO]-	370.15205	187.5
[M+Na-2H]-	332.11287	182.9
[M]+	311.13765	179.7
[M]-	311.13875	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe