CID 72986

7331-19-3

Structural Information

Molecular Formula

C₁₁H₁₁ClN₄O

SMILES

CC1=C(C(=NC(=N1)N)N)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H11ClN4O/c1-6-9(10(13)16-11(14)15-6)17-8-4-2-7(12)3-5-8/h2-5H,1H3,(H4,13,14,15,16)

InChIKey

SRAYHJGJNAQSTI-UHFFFAOYSA-N

Compound name

5-(4-chlorophenoxy)-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 250.06213 Da
Monoisotopic Mass: 2.1
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]+	251.06941	154.8
[M+Na]+	273.05135	165.5
[M-H]-	249.05485	158.8
[M+NH4]+	268.09595	169.6
[M+K]+	289.02529	159.9
[M+H-H2O]+	233.05939	146.8
[M+HCOO]-	295.06033	173.9
[M+CH3COO]-	309.07598	197.5
[M+Na-2H]-	271.03680	159.8
[M]+	250.06158	155.5
[M]-	250.06268	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe