CID 5742624

Chembl123984

Structural Information

Molecular Formula
C14H15N5OS
SMILES
CC1=C(NC2=NC(=NC(=C12)N)N)SC3=CC=CC(=C3)OC
InChI
InChI=1S/C14H15N5OS/c1-7-10-11(15)17-14(16)19-12(10)18-13(7)21-9-5-3-4-8(6-9)20-2/h3-6H,1-2H3,(H5,15,16,17,18,19)
InChIKey
RKFQENIRKKUKNW-UHFFFAOYSA-N
Compound name
6-(3-methoxyphenyl)sulfanyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

301.09973 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10701 166.9
[M+Na]+ 324.08895 178.9
[M-H]- 300.09245 170.3
[M+NH4]+ 319.13355 180.7
[M+K]+ 340.06289 171.6
[M+H-H2O]+ 284.09699 159.1
[M+HCOO]- 346.09793 183.9
[M+CH3COO]- 360.11358 178.2
[M+Na-2H]- 322.07440 169.1
[M]+ 301.09918 169.4
[M]- 301.10028 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.