CID 7147194

890094-16-3

Structural Information

Molecular Formula

C₉H₁₁ClN₄

SMILES

CC1=C2C(=NC(=N1)Cl)N(C=N2)C(C)C

InChI

InChI=1S/C9H11ClN4/c1-5(2)14-4-11-7-6(3)12-9(10)13-8(7)14/h4-5H,1-3H3

InChIKey

JSCNEGBFMQTSPQ-UHFFFAOYSA-N

Compound name

2-chloro-6-methyl-9-propan-2-ylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.06723 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]+	211.074506	143.6
[M+Na]+	233.056448	156.7
[M-H]-	209.059954	143.7
[M+NH4]+	228.101053	161.5
[M+K]+	249.030388	152.1
[M+H-H2O]+	193.064490	135.6
[M+HCOO]-	255.065431	159.0
[M+CH3COO]-	269.081081	156.8
[M+Na-2H]-	231.041896	149.1
[M]+	210.06668142	148.7
[M]-	210.06777858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe