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]+ 299.10735 165.6
[M+Na]+ 321.08929 175.7
[M-H]- 297.09279 167.5
[M+NH4]+ 316.13389 176.3
[M+K]+ 337.06323 167.8
[M+H-H2O]+ 281.09733 156.0
[M+HCOO]- 343.09827 180.4
[M+CH3COO]- 357.11392 175.5
[M+Na-2H]- 319.07474 171.8
[M]+ 298.09952 165.7
[M]- 298.10062 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.