CID 10244340

2-pyrimidinamine, 4-methyl-5-nitro-6-(phenylmethoxy)-

Structural Information

Molecular Formula
C12H12N4O3
SMILES
CC1=C(C(=NC(=N1)N)OCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O3/c1-8-10(16(17)18)11(15-12(13)14-8)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKey
QRPFYXCKZRCRTD-UHFFFAOYSA-N
Compound name
4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

102
Patents

260.09094 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09822 155.4
[M+Na]+ 283.08016 163.0
[M-H]- 259.08366 159.7
[M+NH4]+ 278.12476 168.1
[M+K]+ 299.05410 155.5
[M+H-H2O]+ 243.08820 150.7
[M+HCOO]- 305.08914 179.5
[M+CH3COO]- 319.10479 192.5
[M+Na-2H]- 281.06561 163.6
[M]+ 260.09039 154.3
[M]- 260.09149 154.3
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