CID 4653747

388572-67-6

Structural Information

Molecular Formula

C₁₃H₁₈ClN₃S

SMILES

CSC1=NC2=C(CCN2C3CCCCC3)C(=N1)Cl

InChI

InChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3

InChIKey

MQNDLMBKYMITMR-UHFFFAOYSA-N

Compound name

4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.091 Da
Monoisotopic Mass: 4.3
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]+	284.098276	164.0
[M+Na]+	306.080218	172.4
[M-H]-	282.083724	166.9
[M+NH4]+	301.124823	180.3
[M+K]+	322.054158	166.7
[M+H-H2O]+	266.088260	156.0
[M+HCOO]-	328.089201	170.1
[M+CH3COO]-	342.104851	174.2
[M+Na-2H]-	304.065666	162.8
[M]+	283.09045142	163.6
[M]-	283.09154858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.