CID 5748922

Brn 5571741

Structural Information

Molecular Formula

C₁₄H₁₇ClN₄

SMILES

C1CCC(=CC1)CCNC2=NC(=NC3=C2NC=C3)Cl

InChI

InChI=1S/C14H17ClN4/c15-14-18-11-7-9-16-12(11)13(19-14)17-8-6-10-4-2-1-3-5-10/h4,7,9,16H,1-3,5-6,8H2,(H,17,18,19)

InChIKey

HWKUUNFBRUEKJZ-UHFFFAOYSA-N

Compound name

2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.11417 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]+	277.121446	161.6
[M+Na]+	299.103388	169.8
[M-H]-	275.106894	163.3
[M+NH4]+	294.147993	176.2
[M+K]+	315.077328	162.4
[M+H-H2O]+	259.111430	152.2
[M+HCOO]-	321.112371	175.9
[M+CH3COO]-	335.128021	171.9
[M+Na-2H]-	297.088836	167.0
[M]+	276.11362142	160.6
[M]-	276.11471858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.