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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.