CID 170355

Aronixil

Structural Information

Molecular Formula

C₁₄H₁₅ClN₄O₂

SMILES

CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)NCC(=O)O)Cl)C

InChI

InChI=1S/C14H15ClN4O2/c1-8-4-3-5-10(9(8)2)17-12-6-11(15)18-14(19-12)16-7-13(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H2,16,17,18,19)

InChIKey

PNAYGNCLPYBJAL-UHFFFAOYSA-N

Compound name

2-[[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 59
Patents: 306.08835 Da
Monoisotopic Mass: 3.7
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]+	307.095626	169.1
[M+Na]+	329.077568	177.8
[M-H]-	305.081074	172.5
[M+NH4]+	324.122173	181.2
[M+K]+	345.051508	172.0
[M+H-H2O]+	289.085610	160.7
[M+HCOO]-	351.086551	186.4
[M+CH3COO]-	365.102201	207.6
[M+Na-2H]-	327.063016	173.2
[M]+	306.08780142	171.2
[M]-	306.08889858	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe