CID 478874

2,4-diamino-5-((2-naphthylthio)methyl)furo(2,3-d)pyrimidine

Structural Information

Molecular Formula
C17H14N4OS
SMILES
C1=CC=C2C=C(C=CC2=C1)SCC3=COC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C17H14N4OS/c18-15-14-12(8-22-16(14)21-17(19)20-15)9-23-13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,18,19,20,21)
InChIKey
YGXJSXPQWMYNEJ-UHFFFAOYSA-N
Compound name
5-(naphthalen-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

322.08884 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09612 170.6
[M+Na]+ 345.07806 182.6
[M-H]- 321.08156 177.7
[M+NH4]+ 340.12266 184.9
[M+K]+ 361.05200 176.4
[M+H-H2O]+ 305.08610 162.7
[M+HCOO]- 367.08704 188.6
[M+CH3COO]- 381.10269 182.5
[M+Na-2H]- 343.06351 176.1
[M]+ 322.08829 174.6
[M]- 322.08939 174.6
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

patents stripe