CID 314662

2,4-pteridinediamine, 6-(phenoxymethyl)-

Structural Information

Molecular Formula
C13H12N6O
SMILES
C1=CC=C(C=C1)OCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C13H12N6O/c14-11-10-12(19-13(15)18-11)16-6-8(17-10)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H4,14,15,16,18,19)
InChIKey
AAVNOHSYACQWOK-UHFFFAOYSA-N
Compound name
6-(phenoxymethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

268.10727 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11455 161.1
[M+Na]+ 291.09649 170.7
[M-H]- 267.09999 163.1
[M+NH4]+ 286.14109 172.0
[M+K]+ 307.07043 164.8
[M+H-H2O]+ 251.10453 150.4
[M+HCOO]- 313.10547 181.1
[M+CH3COO]- 327.12112 171.6
[M+Na-2H]- 289.08194 170.2
[M]+ 268.10672 159.9
[M]- 268.10782 159.9
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