CID 464014

2,4-pteridinediamine, 6-((4-chlorophenylthio)methyl)

Structural Information

Molecular Formula
C13H11ClN6S
SMILES
C1=CC(=CC=C1SCC2=CN=C3C(=N2)C(=NC(=N3)N)N)Cl
InChI
InChI=1S/C13H11ClN6S/c14-7-1-3-9(4-2-7)21-6-8-5-17-12-10(18-8)11(15)19-13(16)20-12/h1-5H,6H2,(H4,15,16,17,19,20)
InChIKey
LFNKIKQKAVWYBC-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenyl)sulfanylmethyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.04544 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05272 167.8
[M+Na]+ 341.03466 179.5
[M-H]- 317.03816 169.8
[M+NH4]+ 336.07926 178.7
[M+K]+ 357.00860 170.9
[M+H-H2O]+ 301.04270 158.9
[M+HCOO]- 363.04364 178.1
[M+CH3COO]- 377.05929 177.9
[M+Na-2H]- 339.02011 173.1
[M]+ 318.04489 169.9
[M]- 318.04599 169.9
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.