CID 464019

174654-76-3

Structural Information

Molecular Formula
C14H14N6OS
SMILES
COC1=CC=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C14H14N6OS/c1-21-9-2-4-10(5-3-9)22-7-8-6-17-13-11(18-8)12(15)19-14(16)20-13/h2-6H,7H2,1H3,(H4,15,16,17,19,20)
InChIKey
PTTIXOAZMYSSNZ-UHFFFAOYSA-N
Compound name
6-[(4-methoxyphenyl)sulfanylmethyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.09497 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10225 170.3
[M+Na]+ 337.08419 180.9
[M-H]- 313.08769 172.5
[M+NH4]+ 332.12879 180.5
[M+K]+ 353.05813 173.7
[M+H-H2O]+ 297.09223 160.7
[M+HCOO]- 359.09317 185.2
[M+CH3COO]- 373.10882 180.3
[M+Na-2H]- 335.06964 175.8
[M]+ 314.09442 172.1
[M]- 314.09552 172.1
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.