CID 476026

Chembl137844

Structural Information

Molecular Formula
C14H13N5OS
SMILES
COC1=CC=C(C=C1)SC2=NC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C14H13N5OS/c1-20-8-2-4-9(5-3-8)21-11-7-6-10-12(18-11)13(15)19-14(16)17-10/h2-7H,1H3,(H4,15,16,17,19)
InChIKey
JDLGSXBQAWNEAS-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)sulfanylpyrido[3,2-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.08408 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09136 165.9
[M+Na]+ 322.07330 176.4
[M-H]- 298.07680 169.4
[M+NH4]+ 317.11790 178.0
[M+K]+ 338.04724 169.6
[M+H-H2O]+ 282.08134 156.7
[M+HCOO]- 344.08228 182.1
[M+CH3COO]- 358.09793 176.6
[M+Na-2H]- 320.05875 171.2
[M]+ 299.08353 167.3
[M]- 299.08463 167.3
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.