CID 162345473

Ns00133020

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O

SMILES

CC1=CC(=NC(=N1)NC2=CC(=C(C=C2)Cl)O)C

InChI

InChI=1S/C12H12ClN3O/c1-7-5-8(2)15-12(14-7)16-9-3-4-10(13)11(17)6-9/h3-6,17H,1-2H3,(H,14,15,16)

InChIKey

RQPWKCOKCJNHBE-UHFFFAOYSA-N

Compound name

2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.0669 Da
Monoisotopic Mass: 3.2
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]+	250.074176	154.1
[M+Na]+	272.056118	164.8
[M-H]-	248.059624	157.6
[M+NH4]+	267.100723	169.2
[M+K]+	288.030058	158.8
[M+H-H2O]+	232.064160	146.4
[M+HCOO]-	294.065101	171.6
[M+CH3COO]-	308.080751	194.1
[M+Na-2H]-	270.041566	159.9
[M]+	249.06635142	156.0
[M]-	249.06744858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.