CID 457765

Chembl23353

Structural Information

Molecular Formula
C19H17N5O2
SMILES
C1=CC=C(C=C1)OC2=CC=CC=C2NCC3=COC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C19H17N5O2/c20-17-16-12(11-25-18(16)24-19(21)23-17)10-22-14-8-4-5-9-15(14)26-13-6-2-1-3-7-13/h1-9,11,22H,10H2,(H4,20,21,23,24)
InChIKey
GXOWALMMPBQPIM-UHFFFAOYSA-N
Compound name
5-[(2-phenoxyanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

347.1382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14548 178.4
[M+Na]+ 370.12742 187.4
[M-H]- 346.13092 187.5
[M+NH4]+ 365.17202 188.8
[M+K]+ 386.10136 182.2
[M+H-H2O]+ 330.13546 167.8
[M+HCOO]- 392.13640 202.9
[M+CH3COO]- 406.15205 189.3
[M+Na-2H]- 368.11287 185.2
[M]+ 347.13765 179.9
[M]- 347.13875 179.9
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