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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.