CID 5742617

Chembl122998

Structural Information

Molecular Formula
C17H15N5S
SMILES
CC1=C(NC2=NC(=NC(=C12)N)N)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C17H15N5S/c1-9-13-14(18)20-17(19)22-15(13)21-16(9)23-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H5,18,19,20,21,22)
InChIKey
FHGCNTCLPBNZQO-UHFFFAOYSA-N
Compound name
5-methyl-6-naphthalen-1-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.10483 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11211 171.3
[M+Na]+ 344.09405 183.8
[M-H]- 320.09755 175.5
[M+NH4]+ 339.13865 185.3
[M+K]+ 360.06799 174.9
[M+H-H2O]+ 304.10209 163.6
[M+HCOO]- 366.10303 187.1
[M+CH3COO]- 380.11868 182.3
[M+Na-2H]- 342.07950 175.5
[M]+ 321.10428 172.7
[M]- 321.10538 172.7
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.