CID 3078765

122439-97-8

Structural Information

Molecular Formula
C12H14N4O2
SMILES
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)O
InChI
InChI=1S/C12H14N4O2/c1-18-10-5-7(2-3-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16)
InChIKey
RMLFIHMTVRNTMS-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13
Patents

246.11168 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 156.1
[M+Na]+ 269.10090 165.1
[M-H]- 245.10440 159.0
[M+NH4]+ 264.14550 169.5
[M+K]+ 285.07484 160.7
[M+H-H2O]+ 229.10894 147.4
[M+HCOO]- 291.10988 178.2
[M+CH3COO]- 305.12553 196.8
[M+Na-2H]- 267.08635 160.7
[M]+ 246.11113 154.7
[M]- 246.11223 154.7
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