CID 5466041

54532-49-9

Structural Information

Molecular Formula

C₁₂H₁₆N₄S

SMILES

CSC1=NC2=C(C=CN2)C(=N1)NC3CCCC3

InChI

InChI=1S/C12H16N4S/c1-17-12-15-10-9(6-7-13-10)11(16-12)14-8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H2,13,14,15,16)

InChIKey

PYSKLHFSEYWNDZ-UHFFFAOYSA-N

Compound name

N-cyclopentyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.10957 Da
Monoisotopic Mass: 3.1
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]+	249.11685	152.9
[M+Na]+	271.09879	162.4
[M-H]-	247.10229	156.3
[M+NH4]+	266.14339	171.0
[M+K]+	287.07273	157.4
[M+H-H2O]+	231.10683	145.6
[M+HCOO]-	293.10777	169.1
[M+CH3COO]-	307.12342	164.7
[M+Na-2H]-	269.08424	154.4
[M]+	248.10902	153.2
[M]-	248.11012	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe