CID 504032

Chembl50379

Structural Information

Molecular Formula
C14H14N6S
SMILES
C1=CC=C(C=C1)SCCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C14H14N6S/c15-12-11-13(20-14(16)19-12)17-8-9(18-11)6-7-21-10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H4,15,16,17,19,20)
InChIKey
OVPXUMDQGFGLQK-UHFFFAOYSA-N
Compound name
6-(2-phenylsulfanylethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.10007 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.107346 165.6
[M+Na]+ 321.089288 175.7
[M-H]- 297.092794 167.5
[M+NH4]+ 316.133893 176.3
[M+K]+ 337.063228 167.8
[M+H-H2O]+ 281.097330 156.0
[M+HCOO]- 343.098271 180.4
[M+CH3COO]- 357.113921 175.5
[M+Na-2H]- 319.074736 171.8
[M]+ 298.09952142 165.7
[M]- 298.10061858 165.7
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.