CID 464985

174654-77-4

Structural Information

Molecular Formula
C15H16N6O2S
SMILES
COC1=C(C=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N)OC
InChI
InChI=1S/C15H16N6O2S/c1-22-10-4-3-9(5-11(10)23-2)24-7-8-6-18-14-12(19-8)13(16)20-15(17)21-14/h3-6H,7H2,1-2H3,(H4,16,17,18,20,21)
InChIKey
KVVYXYFMGZBRSZ-UHFFFAOYSA-N
Compound name
6-[(3,4-dimethoxyphenyl)sulfanylmethyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.10553 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11281 178.9
[M+Na]+ 367.09475 189.5
[M-H]- 343.09825 181.2
[M+NH4]+ 362.13935 187.9
[M+K]+ 383.06869 182.7
[M+H-H2O]+ 327.10279 169.0
[M+HCOO]- 389.10373 193.5
[M+CH3COO]- 403.11938 188.4
[M+Na-2H]- 365.08020 183.2
[M]+ 344.10498 182.7
[M]- 344.10608 182.7
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.