CID 600480

Brn 4543406

Structural Information

Molecular Formula
C13H9Cl2N5OS
SMILES
C1=CC(=C(C=C1S(=O)C2=NC3=C(C=C2)N=C(N=C3N)N)Cl)Cl
InChI
InChI=1S/C13H9Cl2N5OS/c14-7-2-1-6(5-8(7)15)22(21)10-4-3-9-11(19-10)12(16)20-13(17)18-9/h1-5H,(H4,16,17,18,20)
InChIKey
QXHGUUKUXUMPQM-UHFFFAOYSA-N
Compound name
6-(3,4-dichlorophenyl)sulfinylpyrido[3,2-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.99048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.99776 171.5
[M+Na]+ 375.97970 183.6
[M-H]- 351.98320 174.8
[M+NH4]+ 371.02430 182.9
[M+K]+ 391.95364 175.6
[M+H-H2O]+ 335.98774 164.3
[M+HCOO]- 397.98868 177.5
[M+CH3COO]- 412.00433 181.7
[M+Na-2H]- 373.96515 174.5
[M]+ 352.98993 175.0
[M]- 352.99103 175.0
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.