CID 464020

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

Structural Information

Molecular Formula
C14H14N6S
SMILES
CC1=CC=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C14H14N6S/c1-8-2-4-10(5-3-8)21-7-9-6-17-13-11(18-9)12(15)19-14(16)20-13/h2-6H,7H2,1H3,(H4,15,16,17,19,20)
InChIKey
MWVFUMVQSGZZEM-UHFFFAOYSA-N
Compound name
6-[(4-methylphenyl)sulfanylmethyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.10007 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10735 167.5
[M+Na]+ 321.08929 178.4
[M-H]- 297.09279 169.7
[M+NH4]+ 316.13389 178.4
[M+K]+ 337.06323 170.5
[M+H-H2O]+ 281.09733 158.0
[M+HCOO]- 343.09827 182.2
[M+CH3COO]- 357.11392 177.6
[M+Na-2H]- 319.07474 172.8
[M]+ 298.09952 168.0
[M]- 298.10062 168.0
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.