CID 488889

2-azetidin-1-yl-4-imidazol-1-yl-6-methyl-5-nitro-pyrimidine

Structural Information

Molecular Formula
C11H12N6O2
SMILES
CC1=C(C(=NC(=N1)N2CCC2)N3C=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C11H12N6O2/c1-8-9(17(18)19)10(16-6-3-12-7-16)14-11(13-8)15-4-2-5-15/h3,6-7H,2,4-5H2,1H3
InChIKey
SMEFNPXDMSYNNL-UHFFFAOYSA-N
Compound name
2-(azetidin-1-yl)-4-imidazol-1-yl-6-methyl-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10217 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10945 153.1
[M+Na]+ 283.09139 159.5
[M-H]- 259.09489 156.6
[M+NH4]+ 278.13599 157.5
[M+K]+ 299.06533 155.3
[M+H-H2O]+ 243.09943 140.9
[M+HCOO]- 305.10037 171.4
[M+CH3COO]- 319.11602 193.5
[M+Na-2H]- 281.07684 159.4
[M]+ 260.10162 159.1
[M]- 260.10272 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.