CID 457718

Chembl23846

Structural Information

Molecular Formula
C17H15N5O
SMILES
C1=CC=C2C(=C1)C=CC=C2NCC3=COC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C17H15N5O/c18-15-14-11(9-23-16(14)22-17(19)21-15)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,9,20H,8H2,(H4,18,19,21,22)
InChIKey
WQSMNBXTJAZIED-UHFFFAOYSA-N
Compound name
5-[(naphthalen-1-ylamino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

305.12766 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13494 167.5
[M+Na]+ 328.11688 177.8
[M-H]- 304.12038 174.5
[M+NH4]+ 323.16148 181.2
[M+K]+ 344.09082 172.3
[M+H-H2O]+ 288.12492 158.2
[M+HCOO]- 350.12586 191.0
[M+CH3COO]- 364.14151 179.2
[M+Na-2H]- 326.10233 175.8
[M]+ 305.12711 168.4
[M]- 305.12821 168.4
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