CID 44580908

Chembl495576

Structural Information

Molecular Formula
C13H14N4O
SMILES
CC1=C(N=C(N=C1N)NC)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N4O/c1-8-10(16-13(15-2)17-12(8)14)11(18)9-6-4-3-5-7-9/h3-7H,1-2H3,(H3,14,15,16,17)
InChIKey
VEDWGESCFJKRDZ-UHFFFAOYSA-N
Compound name
[6-amino-5-methyl-2-(methylamino)pyrimidin-4-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.11676 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12404 155.7
[M+Na]+ 265.10598 163.9
[M-H]- 241.10948 160.0
[M+NH4]+ 260.15058 169.8
[M+K]+ 281.07992 159.7
[M+H-H2O]+ 225.11402 146.7
[M+HCOO]- 287.11496 178.6
[M+CH3COO]- 301.13061 199.3
[M+Na-2H]- 263.09143 160.9
[M]+ 242.11621 154.4
[M]- 242.11731 154.4
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.