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]+ 302.107006 166.9
[M+Na]+ 324.088948 178.9
[M-H]- 300.092454 170.3
[M+NH4]+ 319.133553 180.7
[M+K]+ 340.062888 171.6
[M+H-H2O]+ 284.096990 159.1
[M+HCOO]- 346.097931 183.9
[M+CH3COO]- 360.113581 178.2
[M+Na-2H]- 322.074396 169.1
[M]+ 301.09918142 169.4
[M]- 301.10027858 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.