CID 487405

Chembl309784

Structural Information

Molecular Formula
C14H12N6O2
SMILES
C1=CC=C(C=C1)C(=O)OCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C14H12N6O2/c15-11-10-12(20-14(16)19-11)17-6-9(18-10)7-22-13(21)8-4-2-1-3-5-8/h1-6H,7H2,(H4,15,16,17,19,20)
InChIKey
NNIMSHNIRHMFMH-UHFFFAOYSA-N
Compound name
(2,4-diaminopteridin-6-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

296.10217 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10945 167.9
[M+Na]+ 319.09139 176.9
[M-H]- 295.09489 170.0
[M+NH4]+ 314.13599 177.4
[M+K]+ 335.06533 171.4
[M+H-H2O]+ 279.09943 157.0
[M+HCOO]- 341.10037 187.0
[M+CH3COO]- 355.11602 177.7
[M+Na-2H]- 317.07684 175.4
[M]+ 296.10162 167.1
[M]- 296.10272 167.1
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.